C-PCM Study of Solvent Polarity Effect on Spin Crossover in Complex cis-[Fe(phen)2(NCS)2]

In the present research, spin crossover in cis -[Fe(phen) 2 (NCS) 2 ] complex was studied at the OPBE/6-31G(d,p) level of theory. The dipole moment (μ) and total magnetic susceptibility (χ) of these spin isomers were calculated and compared. Also, transition temperature ( T 1/2 ) was computed. The i...

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Bibliographic Details
Published in:Russian journal of inorganic chemistry 2022-12, Vol.67 (14), p.2221-2227
Main Authors: Ghiasi, Reza, Rahimi, Mrayam
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Computational chemistry
Conductors
Continuum modeling
Coordination Compounds
Dipole moments
Inorganic Chemistry
Isomers
Magnetic permeability
Solvation
Solvents
Transition temperature
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Summary:In the present research, spin crossover in cis -[Fe(phen) 2 (NCS) 2 ] complex was studied at the OPBE/6-31G(d,p) level of theory. The dipole moment (μ) and total magnetic susceptibility (χ) of these spin isomers were calculated and compared. Also, transition temperature ( T 1/2 ) was computed. The impact of solvent on the energetic stability, μ, χ and T 1/2 of the spin isomers was investigated using conductor-like polarizable continuum model (C-PCM). Correlations of these parameters with McRae function ( F McRae (ε)) and Suppan function ( F Suppan (ε)) were illustrated.
ISSN:0036-0236
1531-8613
DOI:10.1134/S0036023622600794