Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex

被引：43

作者：

Chantzis, Agisilaos ^{[1
,2
]}

Very, Thibaut ^{[1
,2
]}

Monari, Antonio ^{[1
,2
]}

Assfeld, Xavier ^{[1
,2
]}

机构：

[1] Univ Lorraine, SRSMC UMR 7565, Equipe Chim & Biochim Theor, Nancy, France

[2] CNRS, F-54506 Vandoeuvre Les Nancy, France

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2012年 / 8卷 / 05期

关键词：

LIGHT-SWITCH; PHOTOPHYSICAL PROPERTIES; RUTHENIUM COMPLEXES; EXCITED-STATES; DNA; SPECTROSCOPY; MECHANISM; SPECTRA; LIGAND; MODEL;

D O I：

10.1021/ct300129c

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 UV/vis and circular-dichroism spectra of a bis-bipyridinyl ruthenium complex are computed at the density functional theory level and the time dependent density functional level of theory. The effects of the solvent, here water, have been taken into account, by polarizable continuum methods and by a hybrid quantum-mechanics/molecular-mechanics approach combined with molecular dynamics. The effects of the solvent have been decomposed in geometric, electrostatic, and polarization of the environment. The principal transitions have been analyzed by means of natural transition orbitals.

引用

页码：1536 / 1541

页数：6

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