Photochromic and nonlinear optical properties of fulgides: A density functional theory study

被引：30

作者：

Garza, Alejandro J. ^{[1
]}

Osman, Osman I. ^{[2
]}

Wazzan, Nuha A. ^{[2
]}

Khan, Sher B. ^{[2
]}

Scuseria, Gustavo E. ^{[1
,2
,3
,4
]}

Asiri, Abdullah M. ^{[5
,6
]}

机构：

[1] Rice Univ, Dept Chem, Houston, TX 77251 USA

[2] King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah 21589, Saudi Arabia

[3] Rice Univ, Dept Phys & Astron, Houston, TX 77251 USA

[4] Rice Univ, Dept Phys & Astron, Houston, TX 77251 USA

[5] King Abdulaziz Univ, Dept Chem, Fac Sci, Jeddah 21589, Saudi Arabia

[6] King Abdulaziz Univ, Ctr Excellence Adv Mat Res, Jeddah 21589, Saudi Arabia

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1022卷

关键词：

Fulgides; Photochromic and nonlinear optical (NLO) properties; Long-range corrected DFT; EXCHANGE; RANGE; HYPERPOLARIZABILITIES; ANHYDRIDE; SCHEMES;

D O I：

10.1016/j.comptc.2013.08.021

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The photochromic and nonlinear optical (NLO) properties of three isomers of the fulgide dicyclopropylmethylene-(2,5-dimethyl-3-furylethylidene)-succinic anhydride (1-Z, 1-E and 1-C) were studied using hybrid and range separated density functional theory (DFT) methods. Theoretical spectroscopic data (lambda(max)) is compared to experiment; the DFT calculations are capable of qualitatively, but not quantitatively, predicting the photochromic properties of 1-E. Large changes in the lambda(max) of 1-E upon irradiation of light are also predicted to be accompanied by a substantial increase in hyperpolarizability. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：82 / 85

页数：4

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