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/nmTPF1 / 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–1TTC / 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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