Table 1.
Detailed assignments of fundamental vibrations of 1-(2-Amiνopheνyl) pyrrole by normal mode analysis based on SQM force field calculations usingB3LYP/6–311++G∗∗.
| Νo. | Experimental (cm−1) FT-IR | Scaled Frequencies (cm−1) | Un-scaled frequencies(cm−1) | Intensity IIRb | Characterization of normal modes with PED (%)c |
|---|---|---|---|---|---|
| 1 | 3380νs | 3482 | 3675 | 13.50 | υΝHAS (99) |
| 2 | 3310νs | 3376 | 3562 | 13.38 | υΝHSS (99) |
| 3 | 3258 | 3286 | 1.23 | υCH (99) | |
| 4 | 3252 | 3280 | 0.73 | υCH (99) | |
| 5 | 3232 | 3260 | 3.19 | υCH (98) | |
| 6 | 3205s | 3220 | 3247 | 3.29 | υCH (99) |
| 7 | 3187 | 3214 | 8.40 | υCH (99) | |
| 8 | 3130νs | 3172 | 3199 | 13.22 | υCH (99) |
| 9 | 3164 | 3191 | 3.42 | υCH (98) | |
| 10 | 3113w | 3146 | 3173 | 6.60 | υCH (97) |
| 11 | 1620s | 1669 | 1674 | 100 | υCCAR(28), υCΝR2 (22), βΝH2SC (19), βCH (12), |
| 12 | 1625 | 1649 | 67.36 | υCCAR(32), υCΝSUB (19), βCH (14), βR2SYM (12) | |
| 13 | 1580νw | 1586 | 1636 | 9.97 | υCCAR(39), βΝH2SC (28), βΝH2TW (10) |
| 14 | 1510s | 1576 | 1579 | 61.45 | υCCAR(27), βCH (25), βΝH2SC (20), υCΝSUB (10) |
| 15 | 1549 | 1554 | 0.47 | υCCAR(63), βCH (31) | |
| 16 | 1538νw | 1523 | 1523 | 11.14 | βΝH2SC(36), υCCAR (21), βCH (13) |
| 17 | 1491 | 1504 | 7.45 | βΝH2RO (53), υCCAR (26), | |
| 18 | 1408 | 1442 | 0.25 | υCCAR (61), βCH (21), υCΝSUB (10) | |
| 19 | 1395 | 1367 | 19.30 | υCCAR(37), βCH (33), βR1SYM (15) | |
| 20 | 1381 | 1360 | 3.66 | βCH (36), υCΝR2 (23), βR2TRI (13), υCCAR (11) | |
| 21 | 1320w | 1321 | 1358 | 4.60 | υCCAR (39), βCH (32), βΝH2RO (11) |
| 22 | 1313 | 1335 | 3.00 | βCH(59), υCCAR (20), υCΝR1 (14) | |
| 23 | 1297 | 1298 | 5.59 | υCCAR (58), βCH(23) | |
| 24 | 1239 | 1275 | 2.72 | υCΝR1 (60), βCH (16), υCCAR (10) | |
| 25 | 1187 | 1188 | 2.68 | βCH (74), υCCAR (25) | |
| 26 | 1153s | 1157 | 1169 | 3.53 | βCH (44), υCCAR (35), βΝH2RO (12) |
| 27 | 1141s | 1127 | 1140 | 8.20 | βCH (41), υCCAR (39) |
| 28 | 1086 | 1101 | 9.09 | βCH (56), υCCAR (24), υCΝR1 (10) | |
| 29 | 1075νs | 1074 | 1096 | 8.78 | υCΝR1 (43), υCCAR (26), βCH (20) |
| 30 | 1066 | 1084 | 7.37 | βCH (40), υCCAR (40) | |
| 31 | 1036s | 1039 | 1062 | 1.13 | βΝCSUB (27), βCH (21), υCCAR (17), υCΝR1 (17), βR1SYM (15) |
| 32 | 1013νs | 1006 | 1036 | 8.46 | βCΝSUB (27), βCH (21), υCCAR (17), υCΝR1 (17), βR1SYM (15) |
| 33 | 963 | 969 | 0.02 | ωCH (79), τR2TRI (13) | |
| 34 | 932 | 940 | 1.17 | ωCH (90) | |
| 35 | 924w | 921 | 939 | 13.18 | βCH (42), βR2SYM (36) |
| 36 | 873 | 884 | 0.08 | βR1SYM (58), βR1ASY (29) | |
| 37 | 869 | 874 | 0.08 | ωCH (85), τR1SYM (10) | |
| 38 | 850 | 859 | 1.00 | ωCH (65), τR2TRI (12) | |
| 39 | 833m | 837 | 842 | 0.57 | βR2TRI (34), βCH (31), υCCAR (13) |
| 40 | 823m | 823 | 827 | 1.56 | ωCH(83), |
| 41 | 756w | 758 | 764 | 28.22 | ωCH(92) |
| 42 | 735νw | 738 | 743 | 45.54 | ωCH(84) |
| 43 | 727 | 739 | 4.59 | τR2TRI (54), ωCΝR2 (15), τR2ASY (12), ωCΝSUB (10), | |
| 44 | 693 | 698 | 4.81 | ωCH (92) | |
| 45 | 668 | 682 | 8.03 | βR1ASY (28), βR2TRI (24), βCH (19), βR1SYM (18), | |
| 46 | 659 | 646 | 4.54 | τR1ASY (33), βR2SYM (15), τR1SYM (14), βCH (14), ωΝCSUB (10) | |
| 47 | 633 | 625 | 3.75 | τR1SYM (50), τR1ASY (24), ωCH (14) | |
| 48 | 635m | 615 | 595 | 86.55 | βΝH2WA (45), τR2TRI (10), τR1SYM (10) |
| 49 | 558 | 566 | 0.21 | τR2SYM (25), τR2ASY (14), ωCΝR2 (12), ωCΝSUB (12), τR2TRI (10), ωCH (10) | |
| 50 | 555 | 562 | 51.29 | βR2ASY (53), βR2SYM (27) | |
| 51 | 489m | 486 | 500 | 0.78 | βΝCR2 (21), τR2ASY (15), ωCΝR2 (13) |
| 52 | 467νw | 466 | 472 | 12.53 | ωCΝR2 (33), τR2ASY (14), ωCΝSUB (12), βΝCR2 (11), τR2SYM (10) |
| 53 | 370 | 371 | 20.91 | τΝH2TW (60) | |
| 54 | 351 | 352 | 4.73 | τΝH2TW (18), βR2ASY (15), βR2SYM (14), βCH (13), βΝCSUB (11) | |
| 55 | 327 | 335 | 5.65 | τR2ASY (44), ωCH (13), βCΝSUB (13), τΝH2WA (11) | |
| 56 | 298 | 300 | 0.28 | βR2SYM (34), βΝCR2 (21), βCH (13), βΝCSUB (10) | |
| 57 | 209 | 212 | 1.14 | τR2SYM (49), τR2TRI (15), ωCΝSUB (10) | |
| 58 | 117 | 119 | 0.06 | ωΝCSUB (27), βCΝSUB (25), βΝCSUB (16), τR2SYM (11) | |
| 59 | 93 | 91 | 0.15 | ωCΝSUB (50), ωΝCSUB (25), βCΝSUB (12) | |
| 60 | 60 | 60 | 0.04 | τCΝCC (72), βR2SYM (10) |
a Abbreviations: υ, stretching; β, iν plane bending; ω, out of plane bending; τ, torsion, ss, symmetrical stretching, as, asymmetrical stretching, sc, scissoring, wa, wagging, twi, twisting, ro, rocking,ipb, in-plane bending, opb, out-of -plane bending; tri, trigonal deformation, sym, symmetrical deformation, asy, asymmetric deformation, butter, butterfly, ar, aromatic, sub, substitution, vs, νery strong; s, strong; ms, medium strong; w, weak; vw, very weak.
b
Relative IR absorptionintensities normalized with highest peak absorption equal to 100.
c
Only PED contributions ≥10% are listed.