Table 6.
Vibrational Assignments of Calculated Frequencies of DCPX Calculated by B3LYP Method with 6-311+G (d, p) basis set.
| DCPX | |||
|---|---|---|---|
| Frequency | IR Intensity | Raman Activity | Assignment of PED (%) |
| 3191 | 0 | 165.4 | vCH(99) |
| 3189 | 3.74 | 0 | vCH(100) |
| 3115 | 29.79 | 0 | asyvCH(20)+vCH(79) |
| 3115 | 0 | 116.49 | asyvCH(20)+vCH(20) |
| 3084 | 19.74 | 0 | vCH(100) |
| 3084 | 0 | 156.88 | vCH(100) |
| 3033 | 0 | 462.8 | vCH(80)+vCH(20) |
| 3033 | 36.68 | 0 | vCH(79)+vCH(20) |
| 1638 | 0 | 38.64 | asyvCC(74)+asyb(12) |
| 1583 | 0 | 18.84 | asyvCC(66) |
| 1509 | 78.96 | 0 | bCCC(26)+asybCCC(39) |
| 1499 | 26.08 | 0 | asybHCH(53)+tHCCC(23) |
| 1484 | 0 | 8.1 | asybHCH(57)+asytHCCC(22) |
| 1483 | 17.62 | 0 | bHCH(68)+tHCCC(19) |
| 1482 | 0 | 16.69 | bHCH(69)+asytHCCC(9) |
| 1421 | 2.17 | 0 | bHCH(77) |
| 1420 | 0 | 28.5 | bHCH(81) |
| 1382 | 21.1 | 0 | vCC(65) |
| 1306 | 3.37 | 0 | vCH(77) |
| 1284 | 0 | 0.05 | bHCC(79) |
| 1246 | 0 | 34.31 | asyvCC(90) |
| 1211 | 2.36 | 0 | vCC(22)+bHCC(12)+bHCC(41) |
| 1084 | 124.97 | 0 | vClC(11)+bCCC(12)+bHCCC(11)+bCCC(56) |
| 1064 | 5.19 | 0 | asybHCH(24)+asytHCCC(62) |
| 1057 | 0 | 0.03 | bHCH(24)+asytHCCC(65) |
| 1042 | 0 | 0.75 | bHCH(15)+tHCCC(65) |
| 1007 | 30.23 | 0 | asybHCH(14)+tHCCC(54) |
| 942 | 0 | 7.53 | vCC(80)+vClC(80)+bCCC(11) |
| 892 | 23.04 | 0 | asytHCCC(79) |
| 878 | 0 | 0.02 | tHCC(83) |
| 770 | 26.66 | 0 | vCC(51)+asyvClC(12)+asyvCCC(25) |
| 718 | 0 | 18.88 | vCC(15)+asyvClC(26)+bCCC(67)+bCCC(19)+bCCCl(19) |
| 703 | 0 | 0.48 | asytHCCC(11)+asyOUTHCCCC(11)+OUTCCCC(81)+tCCCC(81)+OUTClCCC(81) |
| 607 | 0 | 0 | asytCCCC(74)+OUTClCCC(74) |
| 531 | 25.66 | 0 | vClC(67)+asybCCC(19) |
| 524 | 0 | 4.92 | asybCCC(79)+asybCCC(79) |
| 472 | 0 | 11.53 | vClC(17)+vCC(17)+vCC(10)+vClC(10)+bCCC(30)+bClCC(30) |
| 454 | 6.56 | 0 | asytHCCC(12)+asytCCCC(12)+asytClCCC(15)+OUTClCCC(15)+asytCCCC(67)+OUTCCCC(67) |
| 344 | 0 | 0.36 | OUTCCCC(89)+OUTClCCC(89) |
| 321 | 0 | 10.21 | vClC(51)+vCC(51)+bCCC(38) |
| 288 | 3.69 | 0 | bCCC(76) |
| 240 | 0 | 1.63 | bCCC(89)+bCCCl(89) |
| 239 | 0 | 1.62 | OUTCCCC(81)+tCCCC(81) |
| 221 | 0.89 | 0 | bCCCl(86) |
| 161 | 0.39 | 0 | tHCCC(55) |
| 145 | 0 | 0.93 | asytHCCC(89) |
| 135 | 1.34 | 0 | asytHCCC(41)+asyOUTCCCC(49)+asyOUTClCCC(49) |
| 85 | 1.14 | 0 | tCCCl(13)+OUTClCCC(13)+OUTCCCC(13)+asytCCCC(70)+asyOUTClCCC(70)+tCCCC(15)+OUTCCCC(15) |