DFT investigation on the linear and nonlinear optical properties of the tautomers and derivatives of 2-aminobenzothiazole (ABT) in the gas phase and different solvents

被引：1
|
作者：
Wazzan, Nuha [1 ]
Safi, Zaki [2 ]
Al-Qurashi, Ohoud [1 ,3 ]
机构：
[1] King Abdulaziz Univ, Fac Sci, Dept Chem, POB 42805, Jeddah 21589, Saudi Arabia
[2] Al Azhar Univ Gaza, Fac Sci, Dept Chem, POB 1277, Gaza City, Palestine
[3] Univ Jeddah, Fac Sci, Chem Dept, POB 42805, Jeddah 21589, Saudi Arabia
来源：
JOURNAL OF KING SAUD UNIVERSITY SCIENCE | 2020年 / 32卷 / 06期
关键词：
2-aminobenzothiazole; Nonlinear optical properties; Effect of solvent; Effect of substituents; Electron-donor groups; Electron-acceptor groups; TD-DFT; ENERGY;
D O I：
10.1016/j.jksus.2020.06.005
中图分类号：
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号：
07 ; 0710 ; 09 ;
摘要：
This effort was performed to investigate the nonlinear optical (NLO) properties of 2-aminobenzothiazole (ABT) molecule at a sophisticated level of theory (DFT/CAM-B3LYP/6-311++G(d,p)). The study included the investigation of NLO properties of the three tautomeric forms of ABT in the gas and solvents of different polarities. The study extended to study the NLO properties of the most stable tautomeric form of ABT (T1ABT) substituted at position C3 with electron-donor/electron-acceptor groups. Additionally, the quantum chemical parameters of the three tautomeric forms in the gas and six solvents were calculated and analyzed. (C) 2020 The Authors. Published by Elsevier B.V. on behalf of King Saud University.
引用
收藏
页码：2710 / 2716
页数：7
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