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

被引：5

作者：

Ghiasi, R. ^{[1
]}

Valizadeh, A. ^{[2
]}

机构：

[1] Islamic Azad Univ, Fac Sci, Dept Chem, East Tehran Branch, Tehran, Iran

[2] Univ Tehran Med Sci, Sch Adv Technol Med, Dept Med Nanotechnol, Tehran, Iran

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2022年 / 16卷 / 05期

关键词：

B12N12; nanocage; linear and nonlinear optical properties; polarizability; hyperpolarizability; BORON-NITRIDE NANOTUBES; POLYMER SOLAR-CELLS; GAUSSIAN-BASIS SETS; ADSORPTION; CYTOCOMPATIBILITY; EFFICIENCY; STABILITY; EXCHANGE; DELIVERY; DRUG;

D O I：

10.1134/S1990793122050207

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

This study investigated linear, and nonlinear optical responses of Ph-B12N12-C6F5 -nHn (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 (beta(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 beta(tot) values were explored.

引用

页码：839 / 845

页数：7

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