Table 2.
The observed and calculated vibrational frequencies (in cm−1) of the lowest energy structure (I) of the compound (7), at B3LYP/6–311++G(d,p) level in CHCl3.
| Exp. | Scaled | IIR | PED %a |
|---|---|---|---|
| 3395 | 3505 | 109 | νNH (100) |
| 3059 | 28 | νCH RA (94) | |
| 3054 | 3050 | 49 | νasCH RA (94) |
| 3041 | 7 | νasCH RA (93) | |
| 3033 | 2 | νasCH RA (93) | |
| 3000 | 29 | νC37H (87) | |
| 2992 | 38 | νC41H (92) | |
| 2969 | 23 | νCH RD (98) | |
| 2954 | 40 | νC30H (93) | |
| 2952 | 107 | νasCH2 RCD (86) | |
| 2949 | 52 | νasC37H2 (88) | |
| 2948 | 61 | νasCH2 RCD (83) | |
| 2928 | 2925 | 70 | νCH2 RC (79) |
| 2918 | 64 | νCH2 RC (90) | |
| 2917 | 71 | νasC41H2 (98) | |
| 2911 | 84 | νCH2 RCD (82) | |
| 2908 | 3 | νCH2 RCD+ νasCH2 RC (90) | |
| 2882 | 72 | νC37H3 (81)+ νC37H (12) | |
| 2878 | 69 | νCH2 RCD (99) | |
| 2870 | 75 | νC41H3 (90) | |
| 2831 | 2841 | 91 | νC31H (93) |
| 2818 | 91 | νC30H (92) | |
| 2782 | 149 | νCH RD (98) | |
| 1618 | 1633 | 10 | νCC RAB (67) |
| 1594 | 11 | νCC RAB (54) | |
| 1581 | 1574 | 11 | νCC RAB (66) |
| 1512 | 4 | σCH2 RD (73) | |
| 1498 | 6 | ipb (HCC RA + ipb HNC) (50) | |
| 1484 | 12 | σ(C37H2+ C41H2) (70) | |
| 1478 | 8 | σCH2 RCD (89) | |
| 1471 | 10 | σC41H2 (49) | |
| 1467 | 1465 | 42 | σCH2 RC (52)+ νN16C |
| 1464 | 10 | σCH2 RC (91) | |
| 1461 | 8 | σC37H2 (75)+ ρC37H2 (14) | |
| 1461 | 50 | ipb HCC RA+ σCH2 RC (50) | |
| 1454 | 4 | σ (C30H2+C41H2) (77) | |
| 1423 | 1445 | 52 | ipb HCC RA + ipb HNC (46) |
| 1406 | 9 | ω C30H2 (53) | |
| 1386 | 24 | ωCH2 RD+ χ CCOH (60) | |
| 1384 | 4 | νCC RABC (30) | |
| 1368 | 1368 | 11 | ipb HCC RA+ ωCH2 RCD (44) |
| 1347 | 3 | ωCH2 RD + ipb HCO) (39) | |
| 1331 | 1331 | 16 | ωCH2 RCD (52) |
| 1308 | 1300 | 60 | τCH2 RD (10)+ α RA + opb CNC (14) |
| 1276 | 1281 | 22 | τC30H2 (44) |
| 1234 | 1236 | 13 | ipb HCC RA+ τCH2 RCD (53) |
| 1193 | 1196 | 38 | ωC41H2 (36)+ ωC37H2 (15) |
| 1159 | 2 | ρC41H2 (80)+ σC41H2 (13) | |
| 1137 | 56 | νN19C (48) | |
| 1127 | 1126 | 166 | νOC (56) |
| 1073 | 1066 | 299 | νOC (69) |
| 1012 | 1017 | 30 | νOC+ νN19C+ νCC RC (53) |
| 1002 | 1000 | 21 | ρCH2 RCD (38) |
| 965 | 962 | 18 | opb HCC RA (13) |
| 930 | 948 | 141 | νOC (59) |
| 900 | 913 | 9 | α RA + opb CNC (28) |
| 753 | 4 | opb (HN16C + HCC RA) (36) | |
| 737 | 97 | opb HCC RA (74) | |
| 432 | 1 | opb (HN16C + HCC RA) (61) | |
| 384 | 42 | opb HN16C (63) | |
| 367 | 18 | opb (HN16C + COC) (33) | |
| 310 | 10 | opb HN16C (25) |
a
The vibrational assignments of the compound are given for the lowest energy conformer. The abbreviations are as IIR, IR intensity; ν, symmetric stretching; νas, asymmetric stretching; ω, wagging; τ, twisting; ρ, rocking; σ, scissoring; α, in-plan ring deformation; β, non-planar ring deformation; ipb, in-plane bending; opb, out-plane bending; sb, symmetric bending; χ, torsion; R, ring.