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

被引：6

作者：

Asadzadeh, Hedieh ^{[1
]}

Ghiasi, Reza ^{[2
]}

Yousefi, Mohammad ^{[3
]}

Baniyaghoob, Sahar ^{[1
]}

机构：

[1] Islamic Azad Univ, Dept Chem, Sci & Res Branch, Tehran, Iran

[2] Islamic Azad Univ, Dept Chem, East Tehran Branch, Tehran, Iran

[3] Islamic Azad Univ, Fac Pharmaceut Chem, Dept Chem, Tehran Med Sci Branch, Tehran, Iran

来源：

MAIN GROUP CHEMISTRY | 2023年 / 22卷 / 01期

关键词：

B12N12; cage; solvent effect; first hyperpolarizabilit; solvent polarity functions; Kirkwood-Bauer-Magat equation (KBM); BORON-NITRIDE; ABSORPTION-SPECTRA; NANOCAGE CLUSTERS; SOLVENT POLARITY; CHEMICAL-SHIFT; MOLECULES; DFT; ADSORPTION; ENERGIES; IRON;

D O I：

10.3233/MGC-220052

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We explored solvent effect on the stability, dipole moment, polarizability and first hyperpolarizability of Fe(CO)(4)B12N12 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.

引用

页码：31 / 41

页数：11

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