Titolazione UV-vis CS2UO
2(10) vs D-Phe-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file 2 iterations
Refinement successful
sigma = 0.00087
Value relative log std devn beta
beta 1 1 refined 3.1503E+005 0.6234 5.4984
Curve 1 <01/03/2010 1> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.800E-005 0.000E+000 2.800E-005 1.492E-157 0.000E+000 2 2.765E-005 6.568E-006 2.192E-005 8.309E-007 5.737E-006 3 2.732E-005 1.298E-005 1.644E-005 2.100E-006 1.088E-005 4 2.699E-005 1.923E-005 1.183E-005 4.069E-006 1.516E-005 5 2.667E-005 2.533E-005 8.326E-006 6.993E-006 1.834E-005 6 2.605E-005 3.712E-005 4.428E-006 1.550E-005 2.162E-005 7 2.545E-005 4.836E-005 2.798E-006 2.571E-005 2.266E-005 8 2.489E-005 5.911E-005 2.005E-006 3.623E-005 2.288E-005 9 2.435E-005 6.939E-005 1.553E-006 4.660E-005 2.279E-005 10 2.333E-005 8.867E-005 1.065E-006 6.640E-005 2.227E-005 11 2.154E-005 1.228E-004 6.508E-007 1.019E-004 2.089E-005 12 1.931E-005 1.651E-004 4.103E-007 1.462E-004 1.890E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0044 0.0015 0.0015 1.00E+00 3 0.050000 396.0 0.0063 0.0010 0.0010 1.00E+00 5 0.100000 396.0 0.0095 0.0003 0.0003 1.00E+00 6 0.150000 396.0 0.0102 -0.0007 -0.0007 1.00E+00 7 0.200000 396.0 0.0112 -0.0005 -0.0005 1.00E+00 8 0.250000 396.0 0.0110 -0.0010 -0.0010 1.00E+00 9 0.300000 396.0 0.0129 0.0007 0.0007 1.00E+00 10 0.400000 396.0 0.0124 0.0000 0.0000 1.00E+00 11 0.600000 396.0 0.0131 0.0005 0.0005 1.00E+00 12 0.900000 396.0 0.0123 -0.0003 -0.0003 1.00E+00
Titolazione UV-vis CS2UO
2(10) vs L-Phe-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 2 iterations
Refinement successful
sigma = 0.00059
Value relative log std devn beta
beta 1 1 refined 4.9555E+004 0.2748 4.6951
Curve 1 <02/03/2010 8> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.800E-005 0.000E+000 2.800E-005 1.492E-157 0.000E+000 2 2.765E-005 9.346E-006 2.271E-005 4.398E-006 4.948E-006 3 2.732E-005 1.846E-005 1.849E-005 9.635E-006 8.828E-006 4 2.699E-005 2.736E-005 1.522E-005 1.560E-005 1.177E-005 5 2.667E-005 3.605E-005 1.273E-005 2.211E-005 1.394E-005 6 2.605E-005 5.281E-005 9.338E-006 3.611E-005 1.671E-005 7 2.545E-005 6.882E-005 7.255E-006 5.062E-005 1.820E-005 8 2.489E-005 8.411E-005 5.889E-006 6.511E-005 1.900E-005 9 2.435E-005 9.874E-005 4.938E-006 7.933E-005 1.941E-005 10 2.333E-005 1.262E-004 3.715E-006 1.065E-004 1.962E-005 11 2.154E-005 1.747E-004 2.472E-006 1.556E-004 1.907E-005 12 1.931E-005 2.349E-004 1.641E-006 2.173E-004 1.767E-005 13 1.600E-005 3.244E-004 9.796E-007 3.094E-004 1.502E-005 14 1.400E-005 3.785E-004 7.330E-007 3.652E-004 1.327E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0038 0.0007 0.0007 1.00E+00 3 0.050000 396.0 0.0042 -0.0013 -0.0013 1.00E+00 4 0.075000 396.0 0.0083 0.0009 0.0009 1.00E+00 5 0.100000 396.0 0.0094 0.0004 0.0004 1.00E+00 6 0.150000 396.0 0.0109 -0.0001 -0.0001 1.00E+00 7 0.200000 396.0 0.0122 -0.0001 -0.0001 1.00E+00 8 0.250000 396.0 0.0128 -0.0004 -0.0004 1.00E+00 9 0.300000 396.0 0.0136 -0.0003 -0.0003 1.00E+00 10 0.400000 396.0 0.0148 -0.0001 -0.0001 1.00E+00 11 0.600000 396.0 0.0164 0.0005 0.0005 1.00E+00 12 0.900000 396.0 0.0172 0.0002 0.0002 1.00E+00 13 1.500000 396.0 0.0180 -0.0001 -0.0001 1.00E+00 14 2.000000 396.0 0.0185 -0.0002 -0.0002 1.00E+00
Tesi di Dottorato in Scienze Chimiche - Giuseppe Trusso Sfrazzetto
109
Titolazione UV-vis CS2UO
2(10) vs D-Phe-TMA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 1 iterations
Refinement successful
sigma = 0.00132
Value relative log std devn beta
beta 1 1 refined 1.3547E+003 0.5058 3.1319
Curve 1 <02/03/2010 9> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 3.580E-005 0.000E+000 3.580E-005 1.492E-154 0.000E+000 2 3.536E-005 9.346E-006 3.494E-005 8.923E-006 4.223E-007 3 3.493E-005 1.846E-005 3.411E-005 1.765E-005 8.155E-007 4 3.451E-005 2.736E-005 3.332E-005 2.618E-005 1.182E-006 5 3.410E-005 3.605E-005 3.257E-005 3.452E-005 1.523E-006 6 3.330E-005 5.281E-005 3.116E-005 5.067E-005 2.139E-006 7 3.255E-005 6.882E-005 2.987E-005 6.614E-005 2.676E-006 8 3.182E-005 8.411E-005 2.868E-005 8.097E-005 3.145E-006 9 3.113E-005 9.874E-005 2.757E-005 9.518E-005 3.556E-006 10 2.983E-005 1.262E-004 2.560E-005 1.219E-004 4.230E-006 11 2.754E-005 1.747E-004 2.239E-005 1.695E-004 5.144E-006 12 2.469E-005 2.349E-004 1.884E-005 2.291E-004 5.848E-006
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0093 0.0002 0.0002 1.00E+00 3 0.050000 396.0 0.0176 0.0002 0.0002 1.00E+00 4 0.075000 396.0 0.0255 0.0006 0.0006 1.00E+00 5 0.100000 396.0 0.0325 0.0007 0.0007 1.00E+00 6 0.150000 396.0 0.0429 -0.0007 -0.0007 1.00E+00 7 0.200000 396.0 0.0521 -0.0011 -0.0011 1.00E+00 8 0.250000 396.0 0.0591 -0.0018 -0.0018 1.00E+00 9 0.300000 396.0 0.0684 0.0013 0.0013 1.00E+00 10 0.400000 396.0 0.0779 0.0023 0.0023 1.00E+00 11 0.600000 396.0 0.0801 -0.0016 -0.0016 1.00E+00 12 0.900000 396.0 0.0757 0.0003 0.0003 1.00E+00
Titolazione UV-vis CS2UO
2(10) vs L-Phe-TMA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 3 iterations
Refinement successful
sigma = 0.00386
Value relative log std devn beta
beta 1 1 refined 4.9115E+003 0.2149 3.6912
Curve 1 <02/03/2010 9> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 3.550E-005 0.000E+000 3.550E-005 1.492E-157 0.000E+000 2 3.506E-005 8.519E-006 3.385E-005 7.304E-006 1.214E-006 3 3.463E-005 1.683E-005 3.233E-005 1.452E-005 2.306E-006 4 3.422E-005 2.494E-005 3.093E-005 2.165E-005 3.289E-006 5 3.381E-005 3.286E-005 2.963E-005 2.868E-005 4.175E-006 6 3.302E-005 4.814E-005 2.733E-005 4.244E-005 5.697E-006 7 3.227E-005 6.273E-005 2.533E-005 5.579E-005 6.941E-006 8 3.156E-005 7.667E-005 2.359E-005 6.871E-005 7.962E-006 9 3.087E-005 9.000E-005 2.207E-005 8.120E-005 8.801E-006 10 2.958E-005 1.150E-004 1.952E-005 1.049E-004 1.006E-005 11 2.840E-005 1.380E-004 1.749E-005 1.271E-004 1.091E-005 12 2.731E-005 1.592E-004 1.582E-005 1.477E-004 1.148E-005 13 2.448E-005 2.141E-004 1.229E-005 2.019E-004 1.219E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0061 -0.0031 -0.0031 1.00E+00 3 0.050000 396.0 0.0171 -0.0004 -0.0004 1.00E+00 4 0.075000 396.0 0.0235 -0.0015 -0.0015 1.00E+00 5 0.100000 396.0 0.0298 -0.0019 -0.0019 1.00E+00 6 0.150000 396.0 0.0429 -0.0003 -0.0003 1.00E+00 7 0.200000 396.0 0.0486 -0.0041 -0.0041 1.00E+00 8 0.250000 396.0 0.0588 -0.0017 -0.0017 1.00E+00 9 0.300000 396.0 0.0676 0.0008 0.0008 1.00E+00 10 0.400000 396.0 0.0790 0.0026 0.0026 1.00E+00 11 0.500000 396.0 0.0890 0.0061 0.0061 1.00E+00 12 0.600000 396.0 0.0920 0.0049 0.0049 1.00E+00 13 0.900000 396.0 0.0848 -0.0078 -0.0078 1.00E+00
Tesi di Dottorato in Scienze Chimiche - Giuseppe Trusso Sfrazzetto
111
Titolazione UV-vis CS2UO
2(10) vs D-Trp-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 4 iterations
Refinement successful
sigma = 0.00229
Value relative log std devn beta
beta 1 1 refined 5.5707E+004 2.5550 4.7459
Curve 1 <02/03/2010 1> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.810E-005 0.000E+000 2.810E-005 9.323E-155 0.000E+000 2 2.775E-005 1.593E-006 2.680E-005 6.389E-007 9.537E-007 3 2.741E-005 3.146E-006 2.557E-005 1.298E-006 1.848E-006 4 2.708E-005 4.663E-006 2.440E-005 1.976E-006 2.686E-006 5 2.676E-005 6.143E-006 2.329E-005 2.674E-006 3.469E-006 6 2.614E-005 9.000E-006 2.126E-005 4.120E-006 4.880E-006 7 2.555E-005 1.173E-005 1.945E-005 5.629E-006 6.098E-006 8 2.498E-005 1.433E-005 1.783E-005 7.190E-006 7.143E-006 9 2.443E-005 1.683E-005 1.640E-005 8.793E-006 8.033E-006 10 2.342E-005 2.150E-005 1.400E-005 1.208E-005 9.420E-006 11 2.162E-005 2.977E-005 1.058E-005 1.873E-005 1.104E-005 12 1.938E-005 4.003E-005 7.539E-006 2.819E-005 1.184E-005 13 1.756E-005 4.838E-005 5.780E-006 3.659E-005 1.178E-005 14 1.606E-005 5.529E-005 4.661E-006 4.389E-005 1.140E-005 15 1.441E-005 6.285E-005 3.691E-006 5.213E-005 1.072E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0053 0.0023 0.0023 1.00E+00 3 0.050000 396.0 0.0083 0.0025 0.0025 1.00E+00 4 0.075000 396.0 0.0119 0.0035 0.0035 1.00E+00 5 0.100000 396.0 0.0143 0.0034 0.0034 1.00E+00 6 0.150000 396.0 0.0170 0.0017 0.0017 1.00E+00 7 0.200000 396.0 0.0204 0.0011 0.0011 1.00E+00 8 0.250000 396.0 0.0249 0.0023 0.0023 1.00E+00 9 0.300000 396.0 0.0243 -0.0013 -0.0013 1.00E+00 10 0.400000 396.0 0.0280 -0.0023 -0.0023 1.00E+00 11 0.600000 396.0 0.0350 -0.0013 -0.0013 1.00E+00 12 0.900000 396.0 0.0387 -0.0016 -0.0016 1.00E+00 13 1.200000 396.0 0.0400 -0.0016 -0.0016 1.00E+00 14 1.500000 396.0 0.0420 0.0003 0.0003 1.00E+00 15 1.900000 396.0 0.0430 0.0020 0.0020 1.00E+00
Titolazione UV-vis CS2UO
2(10) vs L-Trp-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 2 iterations
Refinement successful
sigma = 0.00425
Value relative log std devn beta
beta 1 1 refined 2.1122E+003 0.2578 3.3247
Curve 1 <02/03/2010 1> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 3.070E-005 0.000E+000 3.070E-005 1.492E-154 0.000E+000 2 3.032E-005 8.815E-006 2.980E-005 8.293E-006 5.220E-007 3 2.995E-005 1.741E-005 2.895E-005 1.641E-005 1.003E-006 4 2.959E-005 2.581E-005 2.814E-005 2.436E-005 1.448E-006 5 2.924E-005 3.400E-005 2.738E-005 3.214E-005 1.859E-006 6 2.856E-005 4.981E-005 2.597E-005 4.722E-005 2.590E-006 7 2.791E-005 6.491E-005 2.469E-005 6.169E-005 3.217E-006 8 2.729E-005 7.933E-005 2.353E-005 7.558E-005 3.757E-006 9 2.670E-005 9.313E-005 2.247E-005 8.891E-005 4.221E-006 10 2.558E-005 1.190E-004 2.062E-005 1.140E-004 4.966E-006 11 2.362E-005 1.648E-004 1.768E-005 1.588E-004 5.932E-006 12 2.117E-005 2.216E-004 1.456E-005 2.150E-004 6.612E-006 13 1.919E-005 2.677E-004 1.237E-005 2.609E-004 6.818E-006 14 1.754E-005 3.060E-004 1.075E-005 2.992E-004 6.793E-006 15 1.574E-005 3.478E-004 9.149E-006 3.413E-004 6.595E-006
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0048 -0.0005 -0.0005 1.00E+00 3 0.050000 396.0 0.0112 0.0010 0.0010 1.00E+00 4 0.075000 396.0 0.0137 -0.0011 -0.0011 1.00E+00 5 0.100000 396.0 0.0176 -0.0014 -0.0014 1.00E+00 6 0.150000 396.0 0.0213 -0.0052 -0.0052 1.00E+00 7 0.200000 396.0 0.0245 -0.0085 -0.0085 1.00E+00 8 0.250000 396.0 0.0409 0.0024 0.0024 1.00E+00 9 0.300000 396.0 0.0531 0.0098 0.0098 1.00E+00 10 0.400000 396.0 0.0541 0.0032 0.0032 1.00E+00 11 0.600000 396.0 0.0605 -0.0002 -0.0002 1.00E+00 12 0.900000 396.0 0.0657 -0.0020 -0.0020 1.00E+00 13 1.200000 396.0 0.0670 -0.0028 -0.0028 1.00E+00 14 1.500000 396.0 0.0690 -0.0006 -0.0006 1.00E+00 15 1.900000 396.0 0.0700 0.0024 0.0024 1.00E+00
Tesi di Dottorato in Scienze Chimiche - Giuseppe Trusso Sfrazzetto
113
Titolazione UV-vis CS2UO
2(10) vs D-Ala-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 2 iterations
Refinement successful
sigma = 0.00062
Value relative log std devn beta
beta 1 1 refined 2.4646E+003 0.2019 3.3918
Curve 1 <02/03/2010 9> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.040E-005 0.000E+000 2.040E-005 1.492E-154 0.000E+000 2 2.015E-005 5.383E-006 1.990E-005 5.131E-006 2.516E-007 3 1.990E-005 1.063E-005 1.942E-005 1.015E-005 4.857E-007 4 1.966E-005 1.576E-005 1.896E-005 1.506E-005 7.035E-007 5 1.943E-005 2.076E-005 1.852E-005 1.986E-005 9.064E-007 6 1.898E-005 3.042E-005 1.770E-005 2.915E-005 1.272E-006 7 1.855E-005 3.964E-005 1.696E-005 3.805E-005 1.590E-006 8 1.813E-005 4.844E-005 1.627E-005 4.658E-005 1.867E-006 9 1.774E-005 5.687E-005 1.563E-005 5.476E-005 2.109E-006 10 1.700E-005 7.267E-005 1.449E-005 7.016E-005 2.506E-006 11 1.569E-005 1.006E-004 1.265E-005 9.757E-005 3.042E-006 12 1.407E-005 1.353E-004 1.062E-005 1.319E-004 3.451E-006 13 1.236E-005 1.718E-004 8.741E-006 1.681E-004 3.622E-006 14 1.133E-005 1.938E-004 7.717E-006 1.902E-004 3.617E-006 15 1.046E-005 2.124E-004 6.906E-006 2.089E-004 3.555E-006
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0017 0.0006 0.0006 1.00E+00 3 0.050000 396.0 0.0010 -0.0011 -0.0011 1.00E+00 4 0.075000 396.0 0.0022 -0.0009 -0.0009 1.00E+00 6 0.150000 396.0 0.0055 -0.0001 -0.0001 1.00E+00 7 0.200000 396.0 0.0069 -0.0001 -0.0001 1.00E+00 8 0.250000 396.0 0.0086 0.0004 0.0004 1.00E+00 9 0.300000 396.0 0.0099 0.0006 0.0006 1.00E+00 10 0.400000 396.0 0.0105 -0.0006 -0.0006 1.00E+00 11 0.600000 396.0 0.0143 0.0009 0.0009 1.00E+00 12 0.900000 396.0 0.0148 -0.0004 -0.0004 1.00E+00 13 1.300000 396.0 0.0155 -0.0005 -0.0005 1.00E+00 14 1.600000 396.0 0.0160 0.0000 0.0000 1.00E+00 15 1.900000 396.0 0.0160 0.0003 0.0003 1.00E+00
Titolazione UV-vis CS2UO
2(10) vs L-Ala-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 2 iterations
Refinement successful
sigma = 0.00073
Value relative log std devn beta
beta 1 1 refined 9.4317E+003 0.7512 3.9745
Curve 1 <02/03/2010 9> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 1.790E-005 0.000E+000 1.790E-005 1.492E-154 0.000E+000 2 1.768E-005 5.531E-006 1.694E-005 4.797E-006 7.341E-007 3 1.746E-005 1.093E-005 1.608E-005 9.541E-006 1.386E-006 4 1.725E-005 1.619E-005 1.529E-005 1.423E-005 1.965E-006 5 1.705E-005 2.133E-005 1.457E-005 1.885E-005 2.480E-006 6 1.665E-005 3.126E-005 1.330E-005 2.790E-005 3.352E-006 7 1.627E-005 4.073E-005 1.222E-005 3.668E-005 4.049E-006 8 1.591E-005 4.978E-005 1.130E-005 4.517E-005 4.610E-006 9 1.557E-005 5.843E-005 1.050E-005 5.337E-005 5.063E-006 10 1.492E-005 7.467E-005 9.193E-006 6.894E-005 5.724E-006 11 1.377E-005 1.034E-004 7.341E-006 9.696E-005 6.428E-006 12 1.234E-005 1.390E-004 5.624E-006 1.323E-004 6.721E-006 13 1.085E-005 1.765E-004 4.280E-006 1.699E-004 6.568E-006 14 9.944E-006 1.991E-004 3.628E-006 1.928E-004 6.317E-006 15 9.179E-006 2.183E-004 3.147E-006 2.122E-004 6.032E-006 16 7.956E-006 2.489E-004 2.487E-006 2.434E-004 5.468E-006
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0004 0.0004 0.0004 1.00E+00 2 0.025000 396.0 0.0008 -0.0001 -0.0001 1.00E+00 3 0.050000 396.0 0.0024 0.0007 0.0007 1.00E+00 4 0.075000 396.0 0.0010 -0.0013 -0.0013 1.00E+00 5 0.100000 396.0 0.0031 0.0002 0.0002 1.00E+00 6 0.150000 396.0 0.0037 -0.0004 -0.0004 1.00E+00 7 0.200000 396.0 0.0055 0.0005 0.0005 1.00E+00 8 0.250000 396.0 0.0067 0.0009 0.0009 1.00E+00 9 0.300000 396.0 0.0052 -0.0013 -0.0013 1.00E+00 10 0.400000 396.0 0.0084 0.0009 0.0009 1.00E+00 11 0.600000 396.0 0.0085 -0.0005 -0.0005 1.00E+00 12 0.900000 396.0 0.0108 0.0005 0.0005 1.00E+00 13 1.300000 396.0 0.0110 -0.0003 -0.0003 1.00E+00 14 1.600000 396.0 0.0115 -0.0002 -0.0002 1.00E+00 15 1.900000 396.0 0.0120 0.0000 0.0000 1.00E+00
Tesi di Dottorato in Scienze Chimiche - Giuseppe Trusso Sfrazzetto
115
Titolazione UV-vis CS3UO
2(11) vs D-Phe-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 1 iterations
Refinement successful
sigma = 0.00191
Value relative log std devn beta
beta 1 1 refined 7.1493E+005 0.9433 5.8543
Curve 1 <03/03/2010 8> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 3.580E-005 0.000E+000 3.580E-005 3.729E-156 0.000E+000 2 3.536E-005 9.704E-006 2.615E-005 4.927E-007 9.211E-006 3 3.493E-005 1.917E-005 1.720E-005 1.442E-006 1.773E-005 4 3.451E-005 2.841E-005 9.682E-006 3.586E-006 2.482E-005 5 3.410E-005 3.743E-005 4.934E-006 8.267E-006 2.916E-005 6 3.330E-005 5.484E-005 1.877E-006 2.341E-005 3.142E-005 7 3.255E-005 7.145E-005 1.099E-006 4.001E-005 3.145E-005 8 3.182E-005 8.733E-005 7.717E-007 5.628E-005 3.105E-005 9 3.113E-005 1.025E-004 5.934E-007 7.198E-005 3.054E-005 10 2.983E-005 1.310E-004 4.052E-007 1.016E-004 2.943E-005 11 2.754E-005 1.814E-004 2.477E-007 1.541E-004 2.729E-005 12 2.469E-005 2.439E-004 1.564E-007 2.194E-004 2.453E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0127 0.0037 0.0037 1.00E+00 3 0.050000 396.0 0.0201 0.0028 0.0028 1.00E+00 4 0.075000 396.0 0.0248 0.0006 0.0006 1.00E+00 5 0.100000 396.0 0.0276 -0.0010 -0.0010 1.00E+00 6 0.150000 396.0 0.0302 -0.0011 -0.0011 1.00E+00 7 0.200000 396.0 0.0299 -0.0019 -0.0019 1.00E+00 8 0.250000 396.0 0.0312 -0.0007 -0.0007 1.00E+00 9 0.300000 396.0 0.0317 -0.0003 -0.0003 1.00E+00 10 0.400000 396.0 0.0339 0.0021 0.0021 1.00E+00 11 0.600000 396.0 0.0316 0.0002 0.0002 1.00E+00 12 0.900000 396.0 0.0304 -0.0003 -0.0003 1.00E+00
Titolazione UV-vis CS3UO
2(11) vs L-Phe-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 1 iterations
Refinement successful
Not enough data for meaningful chi-squared
sigma = 0.00556
Value relative log std devn beta
beta 1 1 refined 1.0856E+006 0.1521 6.0357
Curve 1 <03/03/2010 9> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.810E-005 0.000E+000 2.810E-005 3.729E-156 0.000E+000 2 2.775E-005 7.642E-006 2.044E-005 3.295E-007 7.312E-006 3 2.741E-005 1.510E-005 1.330E-005 9.782E-007 1.412E-005 4 2.708E-005 2.237E-005 7.237E-006 2.526E-006 1.985E-005 5 2.676E-005 2.948E-005 3.470E-006 6.184E-006 2.329E-005 6 2.614E-005 4.319E-005 1.253E-006 1.830E-005 2.489E-005 7 2.555E-005 5.627E-005 7.268E-007 3.145E-005 2.482E-005 8 2.498E-005 6.878E-005 5.087E-007 4.431E-005 2.447E-005 9 2.443E-005 8.074E-005 3.906E-007 5.669E-005 2.404E-005 10 2.342E-005 1.032E-004 2.665E-007 8.002E-005 2.315E-005 11 2.162E-005 1.428E-004 1.628E-007 1.214E-004 2.145E-005 12 1.938E-005 1.921E-004 1.027E-007 1.728E-004 1.928E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0266 0.0139 0.0139 1.00E+00 3 0.050000 396.0 0.0318 0.0074 0.0074 1.00E+00 4 0.075000 396.0 0.0350 0.0006 0.0006 1.00E+00 5 0.100000 396.0 0.0377 -0.0029 -0.0029 1.00E+00 6 0.150000 396.0 0.0413 -0.0031 -0.0031 1.00E+00 7 0.200000 396.0 0.0424 -0.0029 -0.0029 1.00E+00 8 0.250000 396.0 0.0458 0.0001 0.0001 1.00E+00 9 0.300000 396.0 0.0449 -0.0011 -0.0011 1.00E+00 10 0.400000 396.0 0.0457 -0.0006 -0.0006 1.00E+00 11 0.600000 396.0 0.0477 0.0010 0.0010 1.00E+00 12 0.900000 396.0 0.0479 0.0008 0.0008 1.00E+00
Tesi di Dottorato in Scienze Chimiche - Giuseppe Trusso Sfrazzetto
117
Titolazione UV-vis CS3UO
2(11) vs D-Phe-TMA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 6 iterations
Refinement successful
sigma = 0.00816
Value relative log standard std devn beta deviation
beta 1 1 refined 2.1040E+006 0.2511 6.3230 excessive
Curve 1 <03/03/2010 9> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.810E-005 0.000E+000 2.810E-005 1.492E-156 0.000E+000 2 2.796E-005 2.925E-006 2.509E-005 5.439E-008 2.871E-006 3 2.775E-005 7.259E-006 2.066E-005 1.633E-007 7.096E-006 4 2.762E-005 1.011E-005 1.777E-005 2.635E-007 9.850E-006 5 2.741E-005 1.434E-005 1.356E-005 4.857E-007 1.386E-005 6 2.708E-005 2.125E-005 7.155E-006 1.324E-006 1.993E-005 7 2.676E-005 2.800E-005 2.811E-006 4.049E-006 2.395E-005 8 2.614E-005 4.102E-005 7.703E-007 1.565E-005 2.537E-005 9 2.555E-005 5.345E-005 4.215E-007 2.833E-005 2.512E-005 10 2.498E-005 6.533E-005 2.887E-007 4.064E-005 2.469E-005 11 2.443E-005 7.670E-005 2.193E-007 5.248E-005 2.422E-005 12 2.342E-005 9.800E-005 1.480E-007 7.473E-005 2.327E-005 13 2.162E-005 1.357E-004 8.961E-008 1.142E-004 2.153E-005 14 1.938E-005 1.825E-004 5.629E-008 1.632E-004 1.932E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.010000 396.0 0.0200 0.0093 0.0093 1.00E+00 3 0.025000 396.0 0.0403 0.0138 0.0138 1.00E+00 4 0.035000 396.0 0.0500 0.0132 0.0132 1.00E+00 5 0.050000 396.0 0.0633 0.0116 0.0116 1.00E+00 6 0.075000 396.0 0.0788 0.0044 0.0044 1.00E+00 7 0.100000 396.0 0.0844 -0.0048 -0.0048 1.00E+00 8 0.150000 396.0 0.0865 -0.0074 -0.0074 1.00E+00 9 0.200000 396.0 0.0878 -0.0046 -0.0046 1.00E+00 10 0.250000 396.0 0.0866 -0.0035 -0.0035 1.00E+00 11 0.300000 396.0 0.0847 -0.0030 -0.0030 1.00E+00 12 0.400000 396.0 0.0828 -0.0002 -0.0002 1.00E+00 13 0.600000 396.0 0.0758 0.0013 0.0013 1.00E+00 14 0.900000 396.0 0.0662 0.0025 0.0025 1.00E+00
Titolazione UV-vis CS3UO
2(11) vs L-Phe-TMA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 3 iterations
Refinement successful
sigma = 0.00262
Value relative log std devn beta
beta 1 1 refined 8.8496E+004 0.1524 4.9469
Curve 1 <03/03/2010 9> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.810E-005 0.000E+000 2.810E-005 3.729E-155 0.000E+000 2 2.775E-005 7.259E-006 2.289E-005 2.399E-006 4.860E-006 3 2.741E-005 1.434E-005 1.851E-005 5.436E-006 8.905E-006 4 2.708E-005 2.125E-005 1.497E-005 9.141E-006 1.211E-005 5 2.676E-005 2.800E-005 1.222E-005 1.345E-005 1.455E-005 6 2.614E-005 4.102E-005 8.513E-006 2.340E-005 1.763E-005 7 2.555E-005 5.345E-005 6.338E-006 3.425E-005 1.921E-005 8 2.498E-005 6.533E-005 4.983E-006 4.534E-005 1.999E-005 9 2.443E-005 7.670E-005 4.082E-006 5.634E-005 2.035E-005 10 2.342E-005 9.800E-005 2.978E-006 7.756E-005 2.044E-005 11 2.162E-005 1.357E-004 1.919E-006 1.160E-004 1.970E-005 12 1.938E-005 1.825E-004 1.247E-006 1.644E-004 1.813E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0141 -0.0045 -0.0045 1.00E+00 3 0.050000 396.0 0.0296 -0.0046 -0.0046 1.00E+00 4 0.075000 396.0 0.0468 0.0004 0.0004 1.00E+00 5 0.100000 396.0 0.0570 0.0012 0.0012 1.00E+00 6 0.150000 396.0 0.0711 0.0035 0.0035 1.00E+00 7 0.200000 396.0 0.0732 -0.0005 -0.0005 1.00E+00 8 0.250000 396.0 0.0761 -0.0005 -0.0005 1.00E+00 9 0.300000 396.0 0.0791 0.0011 0.0011 1.00E+00 10 0.400000 396.0 0.0762 -0.0021 -0.0021 1.00E+00 11 0.600000 396.0 0.0778 0.0023 0.0023 1.00E+00 12 0.900000 396.0 0.0680 -0.0015 -0.0015 1.00E+00
Tesi di Dottorato in Scienze Chimiche - Giuseppe Trusso Sfrazzetto
119
Titolazione UV-vis CS3UO
2(11) vs D-Trp-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 1 iterations
Refinement successful
sigma = 0.00805
Value relative log std devn beta
beta 1 1 refined 4.6919E+004 0.5095 4.6713
Curve 1 <03/03/2010 1> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 3.580E-005 0.000E+000 3.580E-005 3.729E-155 0.000E+000 2 3.536E-005 8.765E-006 3.022E-005 3.625E-006 5.140E-006 3 3.493E-005 1.732E-005 2.549E-005 7.885E-006 9.432E-006 4 3.451E-005 2.566E-005 2.159E-005 1.275E-005 1.291E-005 5 3.410E-005 3.381E-005 1.842E-005 1.814E-005 1.567E-005 6 3.330E-005 4.953E-005 1.382E-005 3.005E-005 1.948E-005 7 3.255E-005 6.455E-005 1.082E-005 4.282E-005 2.173E-005 8 3.182E-005 7.889E-005 8.789E-006 5.586E-005 2.303E-005 9 3.113E-005 9.261E-005 7.360E-006 6.884E-005 2.377E-005 10 2.983E-005 1.183E-004 5.513E-006 9.401E-005 2.432E-005 11 2.754E-005 1.638E-004 3.640E-006 1.399E-004 2.390E-005 12 2.469E-005 2.203E-004 2.399E-006 1.981E-004 2.229E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0223 -0.0112 -0.0112 1.00E+00 3 0.050000 396.0 0.0434 -0.0179 -0.0179 1.00E+00 4 0.075000 396.0 0.0826 -0.0012 -0.0012 1.00E+00 5 0.100000 396.0 0.1067 0.0052 0.0052 1.00E+00 6 0.150000 396.0 0.1341 0.0085 0.0085 1.00E+00 7 0.200000 396.0 0.1430 0.0036 0.0036 1.00E+00 8 0.250000 396.0 0.1488 0.0018 0.0018 1.00E+00 9 0.300000 396.0 0.1504 -0.0006 -0.0006 1.00E+00 10 0.400000 396.0 0.1495 -0.0033 -0.0033 1.00E+00 11 0.600000 396.0 0.1439 -0.0029 -0.0029 1.00E+00 12 0.900000 396.0 0.1338 0.0017 0.0017 1.00E+00
Titolazione UV-vis CS3UO
2(11) vs L-Trp-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 2 iterations
Refinement successful
sigma = 0.00864
Value relative log std devn beta
beta 1 1 refined 4.6248E+004 0.6697 4.6651
Curve 1 <03/03/2010 1> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.810E-005 0.000E+000 2.810E-005 9.323E-155 0.000E+000 2 2.775E-005 6.988E-006 2.407E-005 3.307E-006 3.681E-006 3 2.741E-005 1.380E-005 2.067E-005 7.058E-006 6.747E-006 4 2.708E-005 2.046E-005 1.784E-005 1.121E-005 9.248E-006 5 2.676E-005 2.695E-005 1.551E-005 1.570E-005 1.126E-005 6 2.614E-005 3.949E-005 1.203E-005 2.538E-005 1.411E-005 7 2.555E-005 5.145E-005 9.658E-006 3.557E-005 1.589E-005 8 2.498E-005 6.289E-005 7.998E-006 4.591E-005 1.698E-005 9 2.443E-005 7.383E-005 6.791E-006 5.618E-005 1.764E-005 10 2.342E-005 9.433E-005 5.181E-006 7.610E-005 1.824E-005 11 2.162E-005 1.306E-004 3.485E-006 1.125E-004 1.813E-005 12 1.938E-005 1.757E-004 2.325E-006 1.586E-004 1.705E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0224 -0.0035 -0.0035 1.00E+00 3 0.050000 396.0 0.0262 -0.0211 -0.0211 1.00E+00 4 0.075000 396.0 0.0597 -0.0049 -0.0049 1.00E+00 5 0.100000 396.0 0.0856 0.0071 0.0071 1.00E+00 6 0.150000 396.0 0.1068 0.0090 0.0090 1.00E+00 7 0.200000 396.0 0.1150 0.0057 0.0057 1.00E+00 8 0.250000 396.0 0.1168 0.0007 0.0007 1.00E+00 9 0.300000 396.0 0.1181 -0.0016 -0.0016 1.00E+00 10 0.400000 396.0 0.1185 -0.0033 -0.0033 1.00E+00 11 0.600000 396.0 0.1144 -0.0029 -0.0029 1.00E+00 12 0.900000 396.0 0.1068 0.0020 0.0020 1.00E+00
Tesi di Dottorato in Scienze Chimiche - Giuseppe Trusso Sfrazzetto
121
Titolazione UV-vis CS3UO
2(11) vs D-Ala-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 3 iterations
Refinement successful
sigma = 0.00140
Value relative log std devn beta
beta 1 1 refined 2.0528E+005 0.1400 5.3123
Curve 1 <03/03/2010 1> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 2.810E-005 0.000E+000 2.810E-005 1.492E-155 0.000E+000 2 2.775E-005 6.963E-006 2.205E-005 1.260E-006 5.703E-006 3 2.741E-005 1.376E-005 1.676E-005 3.098E-006 1.066E-005 4 2.708E-005 2.039E-005 1.244E-005 5.738E-006 1.465E-005 5 2.676E-005 2.686E-005 9.202E-006 9.297E-006 1.756E-005 6 2.614E-005 3.935E-005 5.419E-006 1.863E-005 2.072E-005 7 2.555E-005 5.127E-005 3.635E-006 2.936E-005 2.191E-005 8 2.498E-005 6.267E-005 2.689E-006 4.038E-005 2.229E-005 9 2.443E-005 7.357E-005 2.121E-006 5.125E-005 2.231E-005 10 2.342E-005 9.400E-005 1.483E-006 7.207E-005 2.193E-005 11 2.162E-005 1.302E-004 9.210E-007 1.095E-004 2.069E-005 12 1.938E-005 1.750E-004 5.860E-007 1.562E-004 1.879E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0119 -0.0009 -0.0009 1.00E+00 3 0.050000 396.0 0.0230 -0.0009 -0.0009 1.00E+00 4 0.075000 396.0 0.0338 0.0009 0.0009 1.00E+00 5 0.100000 396.0 0.0413 0.0018 0.0018 1.00E+00 6 0.150000 396.0 0.0464 -0.0001 -0.0001 1.00E+00 7 0.200000 396.0 0.0482 -0.0011 -0.0011 1.00E+00 8 0.250000 396.0 0.0493 -0.0008 -0.0008 1.00E+00 9 0.300000 396.0 0.0491 -0.0010 -0.0010 1.00E+00 10 0.400000 396.0 0.0485 -0.0008 -0.0008 1.00E+00 11 0.600000 396.0 0.0461 -0.0004 -0.0004 1.00E+00 12 0.900000 396.0 0.0455 0.0032 0.0032 1.00E+00
Titolazione UV-vis CS3UO
2(11) vs L-Ala-TBA
Plot della titolazione UV-vis: i cerchi blu indicano i punti sperimentali, la linea tratteggiata rossa indica i
punti calcolati, la linea continua blu indica la concentrazione del complesso supramolecolare, la linea
continua rossa indica la concentrazione di Host libero
Hyperquad output file
new project 2 iterations
Refinement successful
sigma = 0.00417
Value relative log std devn beta
beta 1 1 refined 3.2088E+004 0.3140 4.5063
Curve 1 <03/03/2010 1> species concentrations/mol dm-3
total total free free
point A B A B 1,1 1 4.350E-005 0.000E+000 4.350E-005 9.323E-155 0.000E+000 2 4.296E-005 1.140E-005 3.679E-005 5.226E-006 6.169E-006 3 4.244E-005 2.251E-005 3.118E-005 1.125E-005 1.126E-005 4 4.193E-005 3.336E-005 2.657E-005 1.801E-005 1.535E-005 5 4.143E-005 4.395E-005 2.284E-005 2.536E-005 1.859E-005 6 4.047E-005 6.440E-005 1.740E-005 4.133E-005 2.307E-005 7 3.955E-005 8.391E-005 1.380E-005 5.816E-005 2.575E-005 8 3.867E-005 1.026E-004 1.133E-005 7.522E-005 2.734E-005 9 3.783E-005 1.204E-004 9.561E-006 9.213E-005 2.826E-005 10 3.625E-005 1.538E-004 7.242E-006 1.248E-004 2.901E-005 11 3.346E-005 2.130E-004 4.838E-006 1.844E-004 2.862E-005 12 3.000E-005 2.864E-004 3.215E-006 2.597E-004 2.679E-005
wavlen Absorbance Weighted Point titre e.m.f. Residual Residual 1 0.000000 396.0 0.0000 0.0000 0.0000 1.00E+00 2 0.025000 396.0 0.0093 -0.0020 -0.0020 1.00E+00 3 0.050000 396.0 0.0175 -0.0032 -0.0032 1.00E+00 4 0.075000 396.0 0.0243 -0.0039 -0.0039 1.00E+00 5 0.100000 396.0 0.0311 -0.0030 -0.0030 1.00E+00 6 0.150000 396.0 0.0416 -0.0007 -0.0007 1.00E+00 7 0.200000 396.0 0.0510 0.0038 0.0038 1.00E+00 8 0.250000 396.0 0.0537 0.0036 0.0036 1.00E+00 9 0.300000 396.0 0.0542 0.0024 0.0024 1.00E+00 10 0.400000 396.0 0.0601 0.0069 0.0069 1.00E+00 11 0.600000 396.0 0.0461 -0.0064 -0.0064 1.00E+00 12 0.900000 396.0 0.0455 -0.0037 -0.0037 1.00E+00