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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

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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.

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Authors and Affiliations

  1. Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran

    Fatemeh Rezaeani & Mohammad Yousefi

  2. Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Qiam Dasht, Tehran, Iran

    Reza Ghiasi

Authors
  1. Fatemeh Rezaeani
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  2. Reza Ghiasi
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  3. Mohammad Yousefi
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Correspondence to Reza Ghiasi.

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Fatemeh Rezaeani, Ghiasi, R. & Yousefi, M. 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. Russ. J. Phys. Chem. 92, 1748–1756 (2018). https://doi.org/10.1134/S0036024418090224

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