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

Article type: Research Article

Authors: Asadzadeh, Hedieh^a | Ghiasi, Reza^{b; *} | Yousefi, Mohammad^c | Baniyaghoob, Sahar^a

Affiliations: [a] Department of Chemistry, Science and Research Branch, Islamic Azad University, Tehran, Iran | [b] Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran | [c] Department of Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences Branch, Islamic Azad University, Tehran, Iran

Correspondence: [*] Corresponding author: Reza Ghiasi, Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran. E-mail: [email protected].; E-mail: [email protected].

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.

Keywords: B₁₂N₁₂ cage, solvent effect, first hyperpolarizabilit, solvent polarity functions, Kirkwood–Bauer–Magat equation (KBM)

DOI: 10.3233/MGC-220052

Journal: Main Group Chemistry, vol. 22, no. 1, pp. 31-41, 2023