Table 2.
Main vibrational modes (cm−1) for BENSpm and Pd2-BENSpm.
| BENSpm
|
Pd2-BENSpm
|
Approximate description | |||
|---|---|---|---|---|---|
| Exp.
|
Calc.a | Exp.
|
|||
| FTIR | Raman | FTIR | Raman | ||
| 3147 | 3167 | 3342 | 3221 | 3229 | νs(NH2) |
| 3123 | νs(NH2) | ||||
| 3083 | 3031 | 3028 | νas(CH3) | ||
| 3011 | νas(CH2)+ νas(CH3) | ||||
| 2989 | 2976 | 2975 | 2981 | 2992 | νas(CH2) |
| 2951 | 2932 | 2947 | 2971 | 2968 | νs(CH2) |
| 2934 | νs(CH3) | ||||
| 2927 | 2909 | 2923 | 2923 | 2923 | νs(CH2) |
| 2889 | 2881 | 2865 | 2865 | ννs(CH2) | |
| 1635 | 1694 | 1625 | 1623 | δsciss(NH2) | |
| 1596 | 1595 | 1623 | δsciss(NH2)+δsciss(CH2) | ||
| 1490 | 1488 | 1511 | δ(CH3) | ||
| 1461 | 1471 | 1500 | 1463 | 1455 | ω(CH2)+t(CH2)+ ω(NH2)+ δ(NH2) |
| 1405 | 1437 | 1468 | 1439 | 1433 | ω(CH2)+t(CH2)+ ω(NH2)+ δ(NH2) |
| 1394 | 1392 | 1456 | 1386 | 1388 | δsciss(CH2)+t(NH2) |
| 1357 | 1405 | 1354 | 1355 | δsciss(CH2)+t(CH2)+ ω(CH2) | |
| 1312 | 1363 | 1306 | 1307 | ω(CH2)+t(CH2)+t(NH2) | |
| 1296 | 1293 | ω(CH2)+ ω(NH2)+ δ(NH2) | |||
| 1264 | 1257 | 1309 | 1281 | 1252 | ω(CH2)+t(CH2)+t(NH2) |
| 1175 | 1178 | ω(CH2)+r(NH2) | |||
| 1152 | 1149 | 1173 | 1146 | 1141 | ν(CC)+ν(CN) |
| 1050 | 1049 | 1084 | 1069 | 1074 | ν(CC)+ν(CN) |
| 1035 | 1035 | 1075 | 1038 | 1039 | ν(CC)+ν(CN) |
| 1023 | 1014 | ν(CC)+ν(CN) | |||
| 999 | 999 | 1023 | 993 | 989 | ν(CC)+ν(CN) |
| 966 | 936 | t(CH2)+r(CH2)+r(NH2) | |||
| 906 | 884 | 931 | 892 | 887 | t(CH2)+r(CH2)+r(NH2) |
| 835 | 833 | r(NH2) | |||
| 805 | 804 | 838 | 804 | 809 | r(CH2)+r(NH2) |
| 782 | 780 | 778 | 745 | 748 | r(CH2)+r(NH2) |
| 697 | 700 | r(CH2) | |||
| 563 | νs(NPdN) | ||||
| 505 | νas(NPdN) | ||||
| 487 | νas(NPdN) | ||||
| 424 | νs(ClPdCl) | ||||
| 325 | νas(ClPdCl) | ||||
| 295 | δ(NPdN) | ||||
| 222 | δ(ClMCl) | ||||
a
At the B3LYP/6-31G** level wavenumbers above 600 cm−1 are scaled by 0.9614 [41]. ν—Stretching; δ—in-plane deformation; t—twisting; r—rocking; ω—wagging; sciss—scissoring; s—symmetric; as—antisymmetric.