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 aCalculatedSym. bApproximate description
RamanFTIRINSspecies

326532623260( A )ν as(NH2)
324932423261( A )ν as(NH2)
319831983174( A ; A )ν s(NH2)
313031302 × δ s(NH2) FR ν s(NH2)
29672967sh2972 A ν as(CH2)
295629532928 ( A ; A )ν s(CH2)
2944
2933
29202924
289028902910 A ν s(CH2)
2852
2799
2777
1589158615881588 A δ(NH2) in-phase
158115731583 A δ(NH2) out-of-phase
14651469δ(CH2)
1458146214581456 A δ(CH2)
145314511445 A δ(CH2)
143614361430 A δ(CH2)
1405140314061380 A ω(CH2)
139813951377 A ω(CH2)
13531352
1334133013311339 A ω(CH2)
13211303 A t(CH2)
1288129012871289 A t(CH2)
1254125412541265 A t(CH2) + ω(NH2)
120712061213 A t(CH2) + t(NH2)
119811931195 A ω(NH2)
1173
1165116211721161 A ω(NH2)
112611271134
108710851089 A ν(CN) + ν(CC)
1074107310691056 A ν(CN) + ν(CC) + t(NH2)
10601055
1040103710421048 A ν(CN)
949
943943sh945931 A ν(CN) + ν(CC)
901900909 A ρ(CH2)
817815813783 A ν(CC)
774772ρ(CH2)
763758sh757761 A ρ(NH2)
744752 A ρ(NH2)
532 (c508)527535 (c505)510 A ν as(N–Pt–N)
488 (c524)486sh508 A ν s(N–Pt–N) + δ(CCC)
481sh477477 (c521)470 A δ(CCC) + ν s(N–Pt–N)
384378381 A δ(NCC)
359358349 A δ(CCC) + ν s(Cl–Pt–Cl)
d325
d314336 A ν as(Cl–Pt–Cl)
246249232 A 𝛿 s (N–Pt–N)
d224
d212211 A γ(CN–Pt–NC) out-of-phase
174 A γ(CN–Pt–NC) in-phase
159160153 A δ(N–Pt–Cl)
151sh142143 A δ(Cl–Pt–Cl)
123external libration
102external libration
9695 A eglobal “torsion” mode
667363 A eglobal “butterfly” mode

a 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 𝜔 (NH2) and ρ(NH2); b Symbols for vibrational modes: 𝛿 —in-plane deformation, t—twisting, 𝜌 —rocking, 𝜔 —wagging, 𝛾 —out-of-plane deformation, s, as, and a refer to symmetric, antisymmetric, and asymmetric modes, respectively, sh refers to a shoulder; c For cisplatin [17, 18]; d Davydov splitting; e [18].