Theoretical Studies of Solvent Effect on the Structure, Вonding, and Spectroscopic Рroperties (IR, NMR) in the cis-[Pt(PH3)2(NCS)2] and [Pt(PH3)2(SCN)2] Linkage Isomers

Abstract

The present investigation explores the stability of linkage isomers of cis-[Pt(PH₃)₂(NCS)₂] and [Pt(PH₃)₂(SCN)₂] by the use of MPW1PW91 quantum method. The polarity of solvent effect on dipole moment, structural parameters, and electronic properties, spectroscopic properties (IR and NMR) was studied. The selected vibrations of IR-active in different solvents were obtained and correlated with Kirkwood–Bauer–Magat equation (KBM). The d-orbitals energies of platinum were calculated by NBO analysis. It was seen good correlation were obtained between ¹⁹⁵Pt chemical shifts and the spectral parameters obtained from the energies of electronic transitions between Pt d-orbitals in the cis-[Pt(PH₃)₂(NCS)₂] complex. Also, ¹J(Pt–N) values were correlated with Pt–N distances.