SUPPLEMENTARY DATA

Molecular modelling and spectral investigation of some triphenyltetrazolium chloride derivatives

dorina creanga, claudia nadejde

Faculty of Physics, AlexandruIoanCuzaUniversity, 11 Bd. Carol I, 700506 Iasi, Romania

Received 17 December 2012; Revised 7 March 2013; Accepted 6 April 2013

Table A.Macroscopic parameters and wavelengths max1 and max2for TTC and TPFsinvarious solvents

No. / Solvent / max1/nm / max2/nm
TPF1 / TPF2 / TPF3 / TPF1 / TPF2 / TPF3 / TTC
1 / Dioxane / 484.0 / 479.2 / 476.2 / 304.4 / 305.5 / 300.8 / –
2 / Carbon tetrachloride / 486.8 / 485.4 / 478.5 / 307.1 / 308.4 / 305.5 / –
3 / 1,3,5-Trimethylbenzene / 487.8 / 482.9 / 478.9 / 305.5 / 303.6 / 305.2 / –
4 / Toluene / 490.2 / 487.8 / 480.5 / 305.8 / 304.9 / 304.5 / 326.0
5 / o-Xylene / 486.8 / 489.0 / 480.1 / 303.9 / 305.9 / 305.3 / –
6 / Trichloroethylene / 484.9 / 483.3 / 480.1 / 309.5 / 304.6 / 310.7 / –
7 / Anisole / 489.7 / 489.0 / 480.8 / 310.6 / 305.3 / 307.7 / –
8 / 1,2-Dibromoethane / 491.4 / 490.2 / 483.1 / 311.0 / 307.7 / 307.6 / –
9 / Diethyl ether / 481.9 / 476.2 / 475.3 / 303.3 / 298.5 / 301.6 / –
10 / Chloroform / 483.1 / 485.4 / 478.7 / 307.3 / 303.0 / 302.6 / 320.0
11 / Bromonaphtalene / 505.0 / 500.0 / 495.1 / – / – / – / –
12 / Isoamyl acetate / 480.5 / 477.6 / 475.5 / 304.6 / 298.5 / 303.3 / –
13 / Bromobenzene / 497.5 / 490.2 / – / 309.6 / – / – / –
14 / Ethyl acetate / 479.6 / 479.4 / 476.2 / 300.8 / 298.5 / 303.0 / –
15 / Methyl acetate / 478.2 / 476.2 / 473.5 / 303.4 / 298.5 / 303.0 / –
16 / Methyl isobutyl ketone / 480.1 / 481.9 / 476.2 / – / – / – / –
17 / Benzyl alcohol / 491.9 / 487.8 / 485.4 / 303.0 / – / 307.7 / –
18 / Cyclohexanol / 486.4 / 478.2 / 484.3 / 307.1 / 302.7 / 303.2 / 355.8
19 / 1-Pentanol / 483.1 / 475.1 / 479.6 / 305.2 / 297.6 / 300.8 / –
20 / 1-Butanol / 479.6 / 473.9 / 480.5 / 305.8 / 301.2 / 300.3 / 304.4
21 / Cyclohexanone / 480.5 / 480.3 / 479.6 / – / – / – / –
22 / 1-Propanol / 479.6 / 473.9 / 479.2 / 305.5 / 301.5 / 295.8 / –
23 / Acetone / 475.3 / 473.9 / 475.7 / – / – / – / –
24 / 2,3-Butane diol / 481.9 / 483.8 / 481.9 / – / 303.0 / 302.1 / –
25 / 1,2-Propane diol / 484.2 / 476.2 / 476.2 / 306.2 / 300.3 / 301.2 / –
26 / Benzonitrile / 490.2 / 484.3 / 480.5 / 309.3 / 304.9 / 304.5 / –
27 / Acetyl acetone / 480.8 / 483.8 / 479.4 / – / – / – / –
28 / Ethanol / 480.0 / 470.6 / 476.2 / 304.4 / 296.7 / 301.3 / 301.0
29 / Acrylonitrile / 480.8 / 472.1 / 473.9 / 304.9 / 298.1 / 303.0 / –
30 / Acetic acid / – / – / – / – / – / – / 299.8
31 / Water / – / – / – / – / – / – / 297.7

Table B.Wavenumbers maxima in FT-IR spectra of TTC and TPFs molecules

/cm–1
TTC / TPF1 / TPF2 / TPF3
1609 / – / 1646 / 1605
1592 / 1588 / 1588 / 1573
1587 / 1505 / 1565 / 1518
1531 / 1476 / 1518 / 1479
1489 / 1473 / 1476 / 1465
1459 / 1435 / 1447 / 1444
1377 / 1335 / 1423 / 1420
1367 / 1306 / 1388 / 1341
1300 / 1223 / 1359 / 1321
1178 / 1150 / 1335 / 1288
1169 / 1147 / 1288 / 1262
1163 / 1074 / 1265 / 1229
1147 / 1065 / 1247 / 1171
1073 / 1035 / 1209 / 1156
1031 / 1009 / 1188 / 1126
1025 / 962 / 1147 / 1100
1003 / 909 / 1079 / 1062
997 / 876 / 1024 / 1038
938 / 809 / 982 / 988
929 / 785 / 865 / 915
767 / 756 / 818 / 871
735 / – / 789 / 841
726 / – / 776 / 800
701 / – / 765 / 759
– / – / 729 / 741
– / – / 712 / 723
– / – / – / 712

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