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
- Авторы: Fatemeh Rezaeani 1, Ghiasi R.2, Yousefi M.1
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Учреждения:
- Department of Chemistry, Science and Research Branch, Islamic Azad University
- Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Qiam Dasht
- Выпуск: Том 92, № 9 (2018)
- Страницы: 1748-1756
- Раздел: Structure of Matter and Quantum Chemistry
- URL: https://journals.rcsi.science/0036-0244/article/view/170126
- DOI: https://doi.org/10.1134/S0036024418090224
- ID: 170126
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Аннотация
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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Об авторах
Fatemeh Rezaeani
Department of Chemistry, Science and Research Branch, Islamic Azad University
Email: rezaghiasi1353@yahoo.com
Иран, Tehran
Reza Ghiasi
Department of Chemistry, Faculty of Science, East Tehran Branch, Islamic Azad University, Qiam Dasht
Автор, ответственный за переписку.
Email: rezaghiasi1353@yahoo.com
Иран, Tehran
Mohammad Yousefi
Department of Chemistry, Science and Research Branch, Islamic Azad University
Email: rezaghiasi1353@yahoo.com
Иран, Tehran