Theoretical study of nonlinear optical properties of cobalt bis (dicarbollide) derivatives: the effect of substituents

被引：0
|
作者：
Junqueira, Georgia M. A. [1 ]
Sato, Fernando [1 ]
机构：
[1] Univ Fed Juiz De Fora, Dept Fis, BR-36036900 Juiz De Fora, MG, Brazil
来源：
9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014) | 2016年 / 11卷
关键词：
Cobalt bis (dicarbollide) derivatives; NLO properties; Hammett electronic parameters; Absorption spectrum; AB-INITIO; 1ST HYPERPOLARIZABILITIES; ELECTRONIC-STRUCTURE; CARBORANE; METALLACARBORANES; POLARIZABILITIES; CHARACTER; RESONANCE; ACCEPTOR; ANIONS;
D O I：
暂无
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：
In the present work, molecular first-order hyperpolarizability (beta(tot)) and dipole moment (d) are obtained at B3LYP/6-31G(d,p) level of theory by coupled perturbed Hartree-Fock method within the static approach. The investigated molecules are a series of substituted cobalt bis (dicarbollide) derivatives: Hydrogens bonded to the two carbon atoms are replaced by acceptor and donor electron substituents. Correlations between the Hammett electronic parameters of the substituents and the molecular properties are tested. Among them, the named push-pull compounds produced the largest calculated values of beta(tot) and d. The UV-Vis spectra are reported for all studied compounds.
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页码：85 / 91
页数：7
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