Pt(II) Complexes with Linear Diamines—Part I: Vibrational Study of Pt-Diaminopropane
Table 1
Experimental and calculated vibrational wavenumbers (cm−1) for Pt(dap)Cl2.
Experimental
aCalculated
Sym.
bApproximate description
Raman
FTIR
INS
species
3265
3262
3260
()
ν
as(NH2)
3249
3242
3261
()
ν
as(NH2)
3198
3198
3174
(;)
ν
s(NH2)
3130
3130
2δ s(NH2) FR ν s(NH2)
2967
2967sh
2972
ν
as(CH2)
2956
2953
2928
; )
ν
s(CH2)
2944
2933
2920
2924
2890
2890
2910
ν
s(CH2)
2852
2799
2777
1589
1586
1588
1588
δ(NH2) in-phase
1581
1573
1583
δ(NH2) out-of-phase
1465
1469
δ(CH2)
1458
1462
1458
1456
δ(CH2)
1453
1451
1445
δ(CH2)
1436
1436
1430
δ(CH2)
1405
1403
1406
1380
ω(CH2)
1398
1395
1377
ω(CH2)
1353
1352
1334
1330
1331
1339
ω(CH2)
1321
1303
t(CH2)
1288
1290
1287
1289
t(CH2)
1254
1254
1254
1265
t(CH2) + ω(NH2)
1207
1206
1213
t(CH2) + t(NH2)
1198
1193
1195
ω(NH2)
1173
1165
1162
1172
1161
ω(NH2)
1126
1127
1134
1087
1085
1089
ν(CN) + ν(CC)
1074
1073
1069
1056
ν(CN) + ν(CC) + t(NH2)
1060
1055
1040
1037
1042
1048
ν(CN)
949
943
943sh
945
931
ν(CN) + ν(CC)
901
900
909
ρ(CH2)
817
815
813
783
ν(CC)
774
772
ρ(CH2)
763
758sh
757
761
ρ(NH2)
744
752
ρ(NH2)
532 (c508)
527
535 (c505)
510
ν
as(N–Pt–N)
488 (c524)
486sh
508
ν
s(N–Pt–N) + δ(CCC)
481sh
477
477 (c521)
470
δ(CCC) + ν s(N–Pt–N)
384
378
381
δ(NCC)
359
358
349
δ(CCC) + ν s(Cl–Pt–Cl)
d325
d314
336
ν
as(Cl–Pt–Cl)
246
249
232
(N–Pt–N)
d224
d212
211
γ(CN–Pt–NC) out-of-phase
174
γ(CN–Pt–NC) in-phase
159
160
153
δ(N–Pt–Cl)
151sh
142
143
δ(Cl–Pt–Cl)
123
external libration
102
external libration
96
95
eglobal “torsion” mode
66
73
63
eglobal “butterfly” mode
At the mPW1 level. Scaled according to: 0.9499 for the bands in the 700–3150 cm−1 range [15]; 0.920 for (NH2) [16]; 0.933 for δ(NH2); 0.986 for (NH2) and ρ(NH2); Symbols for vibrational modes:—in-plane deformation, t—twisting, —rocking,—wagging,—out-of-plane deformation, s, as, and a refer to symmetric, antisymmetric, and asymmetric modes, respectively, sh refers to a shoulder; For cisplatin [17, 18]; Davydov splitting; [18].