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. 2016 Aug 30;6:32185. doi: 10.1038/srep32185

Table 1. Infrared, Raman, SERS and calculated DFT vibrational frequencies (cm−1) of MTZ.

Observed
Calculated
Assignments with Corresponding potential energy distributions (PEDs) (%)
IR Raman (Solid) Raman (Solution) SERS MTZ MTZ-Ag
3159 w 3161 w 3166 m   3162 3166 97% ν (C7-H)
3104 w 3105 w 3106 vw   3142 3147 98% ν (C6-H)
3012 w       3022 3021 96% ν (C5-H11)
        2999 2995 100% ν (C5-H12)
2949 vw 2950 m 2960 m 2945 m 2936 2932 96% ν (C5-H13)
1578 vs 1579 s 1580 m 1567 w 1588 1581 63% ν (C6 = C7), 10% δ (N3-H) bend
  1538 vw   1522 vs 1509 1496 24% ν (N2-C4), 15% ν (C-C), 38% δ (H11-C-H12) bend
        1473 1467 23% ν (S-C4), 14% ν (C4-N) bend, 10% δ (N3-H) bend,
  1479 vw 1480 vs   1466 1457 72% δ CHMe scissoring
1462 s 1463 vs 1460 vw 1452 s 1459 1452 23% ν (S-C4), 14% ν (N3-C4), 12% δ (C-H) bend,
1403 m 1410 m 1410 vw 1408 w 1415 1411 14% ν (N2-C4), 14% ν (N3-C6), 13% ν (S-C4), 30%δ (C -H) bend
1339 vs 1342 s 1345 s 1359 vs 1315 1328 32% ν (N2-C4), 11% δ ring bend, 19% δ C6-N3-H bend
1274 s 1278 m 1281 m 1320 s 1285 1309 15% ν (N2-C5), 19% δ N3-H (C6-H) bend, 14% δ ring breathing
1248 m 1252 vs 1255 vw 1277 vw 1212 1237 51% ν (N3-C4), 18% δ N3-H (C6-H) bend, 13% δ (C7-H) bend
1152 vs 1156 vw 1153 m 1141 m 1159 1150 16% ν (N3-C6), 16% ν (S-C4), 15% δ (H11-C-H12) rock,
1086 vw 1092 m 1088 vw 1090 m 1089 1091 46% ν (N3-C6), 14%δ (N3-H) bend, 21% δ (C7-H) bend
1014 s 1016 m 1017 vw 1037 m 1013 1022 15% ring CH bend, 13% δ CHMe bend, 41% δ ring bend
913 m 915 vs 916 s 937 w 913 923 12% ν (N2-C4), 12% δ N3-H (C6-H) bend, 62% δ ring bend
818 w 810 vw   830 vw 806 818 89% γ (H-C6-C7-H) twist
673 vs 679 vw 684 vs 687 w 685 699 25% δ (C7-N2-C5) bend, 15% δ (C4-N2-C5) bend
  643 vw   670 vw 650 667 47% ring CH bend, 39% γ (N3-C4-N2)
599 vw 600 vw 602 vw 619 m 603 623 78% γ CN ring bend.
527 vs 525 m 522 w 498 s 534 520 53% δ (S-C4-N3) bend, 25% δ (S-C4-N2),
  493 vw     503 569 84% γ (N3- C6-C7)
411 s 410 s 410 m 427 m 411 421 71% δ (S-C4-N2)
  264 m 260 m 279 w 238 251 85% γ (C4-S) wag
  208 vw 209 vw   207 220 76% γ ring

Values are in cm−1; ν, stretch; γ, bend; δ, symmetric. vs. very strong; s, strong; m, medium; w, weak; vw, very weak.