Fe(CO)4B12N12配合物电子光学性质的C-PCM研究

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2022-11-23 DOI:10.3233/mgc-220052

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

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引用次数: 2

摘要

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。

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

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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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.