C-PCM study on the electronic and optical properties of Fe(CO)4B12N12 complexes-Reference-Cited by-同舟云学术

C-PCM study on the electronic and optical properties of Fe(CO)4B12N12 complexes

Published:2023-04-05 Issue:1 Volume:22 Page:31-41
ISSN:1024-1221
Container-title:Main Group Chemistry
language:
Short-container-title:MGC

Author:

Asadzadeh Hedieh¹,Ghiasi Reza²,Yousefi Mohammad³,Baniyaghoob Sahar¹

Affiliation:

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

2. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

3. Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences Branch, Islamic Azad University, Tehran, Iran

Abstract

We explored solvent effect on the stability, dipole moment, polarizability and first hyperpolarizability of Fe(CO)4B12N12 complexes at MPW1PW91/6-311G(d,p) level of theory. These complexes were considered in the low spin states. The self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (PCM) was employed to illustration of the solvent influences. The relations between the parameters with solvent polarity functions (McRae and Suppan functions) were given. Also, relations of the wavenumbers values of the stretching of carbonyl ligands with the Kirkwood–Bauer–Magat equation (KBM) were provided.

Publisher

IOS Press

Subject

Materials Chemistry,Inorganic Chemistry,Organic Chemistry

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