Theoretical study on the effect of spacer groups on the nonlinear optical properties of polyvinyl carbazole molecular fragments

Xiao, Wenmin; Yu, Jie; Xin, Jingfan; Jin, Ruifa

doi:10.1007/s11224-020-01504-0

Cited by 1 publication

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References 33 publications

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“…However, it should be emphasized that the smallest deviation is obtained with PBE0, for which the average error is 5.20 nm and 4.53 nm for the cLR and vertical, respectively. For carbazole derivatives, the good agreement between the measured and theoretical data with the use of this functional has also been described earlier [ 103 ], as well as for the other classes of compounds. In particular, this functional approximates very accurately the optical properties of organic compounds in combination with the 6-311++G(d,p) basis set [ 104 , 105 , 106 , 107 , 108 , 109 , 110 , 111 ].…”

Section: Resultssupporting

confidence: 75%

Effect of the Chloro-Substitution on Electrochemical and Optical Properties of New Carbazole Dyes

et al. 2021

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Carbazole derivatives are the structural key of many biologically active substances, including naturally occurring and synthetic ones. Three novel (E)-2-(2-(4-9H-carbazol-9-yl)benzylidene)hydrazinyl)triazole dyes were synthesized with different numbers of chlorine substituents attached at different locations. The presented research has shown the influence of the number and position of attachment of chlorine substituents on electrochemical, optical, nonlinear, and biological properties. The study also included the analysis of the use of the presented derivatives as potential fluorescent probes for in vivo and in vitro tests. Quantum-chemical calculations complement the conducted experiments.

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