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

被引：15
作者：
Rezaeani, Fatemeh [1 ]
Ghiasi, Reza [2 ]
Yousefi, Mohammad [1 ]
机构：
[1] Islamic Azad Univ, Sci & Res Branch, Dept Chem, Tehran, Iran
[2] Islamic Azad Univ, East Tehran Branch, Fac Sci, Dept Chem, Tehran, Iran
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A | 2018年 / 92卷 / 09期
关键词：
linkage isomers; solvent effect; NBO analysis; Kirkwood-Bauer-Magat equation (KBM); NMR parameters; GAUSSIAN-BASIS SETS; AMBIDENTATE THIOCYANATE; MOLECULAR CALCULATIONS; CHEMICAL-SHIFTS; AB-INITIO; COMPLEXES; ABSORPTION; LIGANDS; ION; ORBITALS;
D O I：
10.1134/S0036024418090224
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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 Pt-195 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, (1)J(Pt-N) values were correlated with Pt-N distances.
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页码：1748 / 1756
页数：9
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