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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| Published in | Main group chemistry Vol. 22; no. 1; pp. 31 - 41 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
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London, England
SAGE Publications
05.04.2023
IOS Press BV |
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| 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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| AbstractList | 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. |
| Author | Ghiasi, Reza Yousefi, Mohammad Asadzadeh, Hedieh Baniyaghoob, Sahar |
| Author_xml | – sequence: 1 givenname: Hedieh surname: Asadzadeh fullname: Asadzadeh, Hedieh organization: Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences Branch – sequence: 2 givenname: Reza surname: Ghiasi fullname: Ghiasi, Reza email: rezaghiasi1353@yahoo.com, reza.ghiasi@iau.ac.ir organization: Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences Branch – sequence: 3 givenname: Mohammad surname: Yousefi fullname: Yousefi, Mohammad organization: Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences Branch – sequence: 4 givenname: Sahar surname: Baniyaghoob fullname: Baniyaghoob, Sahar organization: Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences Branch |
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| CitedBy_id | crossref_primary_10_3233_MGC_230074 crossref_primary_10_1007_s11082_023_06221_6 crossref_primary_10_1007_s11082_023_05132_w crossref_primary_10_1080_16583655_2023_2269663 |
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| Keywords | solvent effect B12N12 cage first hyperpolarizabilit Kirkwood–Bauer–Magat equation (KBM) solvent polarity functions |
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| SubjectTerms | Carbonyls Computational chemistry Continuum modeling Dipole moments Field theory Optical properties Solvation Solvent effect |
| Title | C-PCM study on the electronic and optical properties of Fe(CO)4B12N12 complexes |
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