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

IF 1.3 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Main Group Chemistry Pub Date : 2022-11-23 DOI:10.3233/mgc-220052

Hedieh Asadzadeh, R. Ghiasi, M. Yousefi, S. Baniyaghoob

引用次数: 2

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.

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Fe(CO)4B12N12配合物电子光学性质的C-PCM研究

在MPW1PW91/6-311G(d,p)理论水平上探讨了溶剂对Fe(CO)4B12N12配合物稳定性、偶极矩、极化率和第一超极化率的影响。这些配合物被认为处于低自旋态。采用基于类导体极化连续介质模型的自洽反应场理论(SCRF)来说明溶剂的影响。给出了各参数与溶剂极性函数(McRae和Suppan函数)之间的关系。并给出了羰基配体拉伸的波数值与Kirkwood-Bauer-Magat方程(KBM)的关系。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Main Group Chemistry 化学-化学综合

CiteScore

2.00

自引率

26.70%

发文量

审稿时长

>12 weeks

期刊介绍： Main Group Chemistry is intended to be a primary resource for all chemistry, engineering, biological, and materials researchers in both academia and in industry with an interest in the elements from the groups 1, 2, 12–18, lanthanides and actinides. The journal is committed to maintaining a high standard for its publications. This will be ensured by a rigorous peer-review process with most articles being reviewed by at least one editorial board member. Additionally, all manuscripts will be proofread and corrected by a dedicated copy editor located at the University of Kentucky.