التفاصيل البيبلوغرافية
| العنوان: |
C-PCM study on the electronic and optical properties of Fe(CO)4B12N12 complexes. |
| المؤلفون: |
Asadzadeh, Hedieh1 (AUTHOR), Ghiasi, Reza2 (AUTHOR) rezaghiasi1353@yahoo.com, Yousefi, Mohammad3 (AUTHOR), Baniyaghoob, Sahar1 (AUTHOR) |
| المصدر: |
Main Group Chemistry. 2023, Vol. 22 Issue 1, p31-41. 11p. |
| مصطلحات موضوعية: |
*SELF-consistent field theory, *OPTICAL properties, *IRON clusters, *DIPOLE moments, *SOLVENTS |
| مستخلص: |
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. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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