Table 8.
Experimental and theoretical infrared frequencies for the conformer ct to I–III and their approximate mode description.
| Experimental Frequencies | Theoretically Results | Mode Descriptions | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| I | II | III | ct-I | ct-II | ct-III | |||||||
| F | S a | S b | F | S a | S b | F | S a | S b | ||||
| 3405.1 | 3403.5 | 3407.1 | 3875.5 | 3720.5 | 3712.7 | 3881.4 | 3726.1 | 3718.3 | 3882.9 | 3727.6 | 3719.8 | υO2H |
| 3832.4 | 3679.1 | 3671.4 | 3845.5 | 3691.7 | 3684.0 | 3847.5 | 3693,6 | 3685.9 | υO1H | |||
| 3674.9 | 3527.9 | 3520.6 | 3674.8 | 3527.8 | 3520.4 | 3674.1 | 3527.2 | 3519.8 | υN1’H | |||
| 3674.1 | 3527.2 | 3519.8 | 3674.4 | 3527.5 | 3520.1 | 3673.6 | 3526.7 | 3519.3 | υN1H | |||
| 3189.0 | 3061.5 | 3055.1 | 3188.7 | 3061.2 | 3054.8 | 3189.4 | 3061.8 | 3055.5 | υsC4H + υsC5H + υsC6H + υsC7H | |||
| 3043.0 | 3077.9 | 3080.0 | 3188.7 | 3061.2 | 3054.8 | 3188.1 | 3060.6 | 3054.2 | 3189.1 | 3061.5 | 3055.2 | υsC4’H + υsC5’H + νsC6’H + υsC7’H |
| 3186.3 | 3058.9 | 3052.5 | 3182.9 | 3055,5 | 3049.2 | 3182.8 | 3055.5 | 3049.1 | υsC16H + υsC15 + υsC13 + υsC12 | |||
| 2949.5 | 3000.0 | 2991.5 | 3179.9 | 3052.7 | 3046.3 | 3178.8 | 3051.7 | 3045.3 | 3179.7 | 3052.5 | 3046.2 | υasC4H + υasC6H + υasC7H |
| 3179.2 | 3052.1 | 3045.7 | 3177.8 | 3050.7 | 3044.3 | 3178.8 | 3051.6 | 3045.3 | υasC4’H + υasC6’H + υasC7’H | |||
| 2885.9 | 2962.7 | 2943.6 | 3177.5 | 3050.4 | 3044.1 | 3176.1 | 3049,0 | 3042.7 | 3177.7 | 3050.5 | 3044.2 | υasC16 + υasC14 + υasC15 + υasC13 |
| 1656.2 | 1623.1 | 1628.1 | 1656.5 | 1623.3 | 1628.3 | 1656.7 | 1623.6 | 1628.5 | υasIndolyl | |||
| 1731.0 | 1730.9 | 1720.7 | 1655.6 | 1622.5 | 1627.4 | 1656.0 | 1622.9 | 1627.8 | 1656.1 | 1623.0 | 1628.0 | υasIndolyil’ |
| 1634.6 | 1601.9 | 1606.8 | 1637.0 | 1604.2 | 1609.1 | 1645.5 | 1612.6 | 1617.5 | υasbenzene ring | |||
| 1614.0 | 1581.8 | 1586.6 | 1613.5 | 1581.2 | 1586.1 | 1613.8 | 1581.5 | 1586.4 | υasIndolyl + υasIndolyl’ | |||
| 1612.2 | 1579.9 | 1584.8 | 1611.1 | 1578.9 | 1583.7 | 1611.7 | 1579.4 | 1584.3 | υasIndolyl + υasIndolyl’ + υasbenzene ring | |||
| 1597.3 | 1601.7 | 1607.9 | 1519.9 | 1489.5 | 1494.0 | 1583.9 | 1552.2 | 1557.0 | 1584.3 | 1552.6 | 1557.4 | υasIndolyl + υasIndolyl’ + δN1H + δN1’H |
| 1519.3 | 1488.9 | 1493.4 | 1520.0 | 1489.6 | 1494.2 | 1579.2 | 1547.7 | 1552.4 | υasIndolyl + υasIndolyl’ + δN1H + δN1’H + δC5H + δC5’H’ | |||
| 1456.6 | 1455.9 | 1456.3 | 1508.0 | 1477.9 | 1512.6 | 1479.2 | 1449.6 | 1425.0 | 1443.8 | 1415.0 | 1419.3 | υsC11C12C15C16 + δH13H15 |
| 1480.5 | 1450.9 | 1426.1 | 1452.4 | 1423.3 | 1399.2 | 1442.8 | 1414.0 | 1418.3 | υasC8C9C4C5C6C7 + δH4H5 | |||
| 1438.6 | 1419.2 | 1408.5 | 1469.4 | 1440.0 | 1415.5 | 1444.3 | 1415.4 | 1391.4 | 1433.1 | 1404.5 | 1408.8 | υasC11C12C13C14C15C16 + δH14H15H16 |
| 1388.9 | 1361.1 | 1337.9 | 1442.3 | 1413.5 | 1389.5 | δIndolyl + δIndolyl’ + δbenzene ring | ||||||
| 1370.6 | 1392.0 | 1381.9 | 1354.3 | 1331.2 | 1385.9 | 1358.2 | 1362.3 | 1519.5 | 1489.1 | 1493.6 | δIndolyl + δIndolyl’ + δbenzene ring + υasBO1 + δoopC10H | |
S a = Frequencies scaled with correction factors: below of 1700 cm−1 factor of 0.98 and the rest of the frequencies with 0.96; S b = Frequencies scaled with correction factors: in range of 1700–4000 cm−1 with factor of 0.958, and below with 0.983; υ = stretching; υs = symmetric stretching; υas = asymmetric stretching; δ = in the plane bending; γ = out of plane bending.