Computational Exploration of Structural and Electroinc Peoperties of Ph–B12N12–C6F5 – nHn (n = 0–5) Molecules

This study investigated linear, and nonlinear optical responses of Ph–B 12 N 12 –C 6 F 5 – n H n ( n = 0–5) at the CAM–B3LYP/6-311G( d , p ) level of theory. The stability of the various isomers of mono, di, three and four fluorinated molecules were studied. Substituent effect on the frontier orbita...

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Bibliographic Details
Published in:Russian journal of physical chemistry. B 2022-10, Vol.16 (5), p.839-845
Main Authors: Ghiasi, R., Valizadeh, A.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Molecular orbitals
Molecular structure
Nonlinear optics
Physical Chemistry
Quantum Chemistry
Spectroscopy
Structure of Chemical Compounds
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Summary:This study investigated linear, and nonlinear optical responses of Ph–B 12 N 12 –C 6 F 5 – n H n ( n = 0–5) at the CAM–B3LYP/6-311G( d , p ) level of theory. The stability of the various isomers of mono, di, three and four fluorinated molecules were studied. Substituent effect on the frontier orbital energy and HOMO–LUMO gap values were illustrated. The first order hyperpolarizabilitie values (β tot ) of these molecules were computed on the optimized structure at the CAM–B3LYP/6-311G( d , p ) level of theory, and substituent effect on the β tot values were explored.
ISSN:1990-7931
1990-7923
DOI:10.1134/S1990793122050207