期刊
CHEMICAL PHYSICS LETTERS
卷 717, 期 -, 页码 21-28出版社
ELSEVIER
DOI: 10.1016/j.cplett.2018.12.045
关键词
Azochromophore; First hyperpolarizability; Dynamic characteristics; Density functional theory; TD-DFT; Acceptor effect; MP2; Solvent effect
资金
- Program for fundamental Research of the Presidium of Russian Academy of Sciences (Russia) Nanostructures: physics, chemistry, biology and technology fundamentals [32]
The effect of acceptor on static and dynamic first hyperpolarizability, beta, of trans- and cis-isomers of azochromophores AAB-DCV and AAB-TCV is studied. Calculations were performed by MP2 and DFT with three density functionals: M06-2X, CAM-B3LYP and omega B97X-D in gas phase and chloroform. Dynamic first hyperpolarizabilities were calculated by TD-DFT at 1.165 and 0.65 eV. The first hyperpolarizability values for trans-isomers are approximately three times greater than those for cis-isomer; solvent effect is essential comprising 2.7 and 3.2 times growth for static values for AAB-DCV and AAB-TCV, respectively, the corresponding dynamic estimations for beta(tot)(2 omega) being slightly smaller (2.2 and 2.6 times).
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