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-lik...

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Bibliographic Details
Published inMain group chemistry Vol. 22; no. 1; pp. 31 - 41
Main Authors Asadzadeh, Hedieh, Ghiasi, Reza, Yousefi, Mohammad, Baniyaghoob, Sahar
Format Journal Article
LanguageEnglish
Published London, England SAGE Publications 05.04.2023
IOS Press BV
Subjects
Carbonyls
Computational chemistry
Continuum modeling
Dipole moments
Field theory
Optical properties
Solvation
Solvent effect
solvent effect
B12N12 cage
first hyperpolarizabilit
Kirkwood–Bauer–Magat equation (KBM)
solvent polarity functions
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Summary: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.
ISSN:1024-1221
1745-1167
DOI:10.3233/MGC-220052