Solvent effects on the electronic absorption spectrum and evaluation of nonlinear optical (NLO) properties of [Co2{μ-η2-(C6H5)CC(C6H4NO2)}(CO)6]

被引：0

作者：

Martin, GMB

Vargas, MD

Da Cunha, CJ

Neto, JDD

机构：

[1] Univ Fed Parana, Dept Chem, Ctr Politecn, BR-81531990 Curitiba, Parana, Brazil

[2] Univ Estadual Campinas, Dept Inorgan Chem, Inst Quim, BR-13083970 Campinas, SP, Brazil

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2000年 / 80卷 / 4-5期

关键词：

cobalt; semiempirical; solvent effects; spectroscopy; nonlinear optical (NLO);

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：

We report semiempirical INDO/S calculations of the nonlinear optical (NLO) properties of the [Co-2 {mu-eta (2)-(C6H5)CC(C6H4NO2)} (CO)(6)] complex, as part of a project to evaluate the prospective use of this system as an NLO device. The geometry was obtained from X-ray diffraction, and the experimental ultraviolet (UV)-visible spectrum was compared with the calculated (INDOS+SCRF) electronic spectrum. The frequency-dependent first hyperpolarizabilities beta (vec)(-2 omega; omega, omega) (second harmonic generation) were calculated using time-dependent Hartree-Fock (TDHF) theory, with the reference state evaluated at self-consistent field (SCF) level with the 1NDO/1 approximation. (C) 2000 John Wiley & Sons, Inc.

引用

页码：1055 / 1061

页数：7

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