Published September 2018 | Version v1
Journal article Metadata-only

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

Creators

  • 1. Department of Chemistry, Science and Research Branch, Islamic Azad University (Iran, Islamic Republic of)
  • 2. Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Qiam Dasht (Iran, Islamic Republic of)

Description

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.

Additional details

Identifiers

DOI
10.1134/S0036024418090224;

Publishing Information

Journal Title
Russian Journal of Physical Chemistry
Journal Volume
92
Journal Issue
9
Journal Page Range
p. 1748-1756
ISSN
0036-0244
CODEN
RJPCAR

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
51023403
Subject category
S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
Descriptors DEI
CHEMICAL SHIFT; D STATES; DIPOLE MOMENTS; EQUATIONS; ISOMERS; NUCLEAR MAGNETIC RESONANCE; PLATINUM; PLATINUM 195; PLATINUM COMPLEXES; QUANTUM MECHANICS; SOLVENTS
Descriptors DEC
COMPLEXES; DAYS LIVING RADIOISOTOPES; ELEMENTS; ENERGY LEVELS; EVEN-ODD NUCLEI; HEAVY NUCLEI; INTERNAL CONVERSION RADIOISOTOPES; ISOMERIC TRANSITION ISOTOPES; ISOTOPES; MAGNETIC RESONANCE; MECHANICS; METALS; NUCLEI; PLATINUM ISOTOPES; PLATINUM METALS; RADIOISOTOPES; RESONANCE; STABLE ISOTOPES; TRANSITION ELEMENT COMPLEXES; TRANSITION ELEMENTS

Optional Information

Copyright
Copyright (c) 2018 Pleiades Publishing, Ltd.