Modeling of Charge Transfer Excited States of Titanocene Dicarboranyl

被引：1

作者：

Loukova, G. V. ^{[1
]}

Milov, A. A. ^{[2
]}

Vasiliev, V. P. ^{[1
]}

Minkin, V. I. ^{[2
,3
]}

机构：

[1] Russian Acad Sci, Inst Problems Chem Phys, Chernogolovka 142432, Moscow Oblast, Russia

[2] Russian Acad Sci, Southern Sci Ctr, Rostov Na Donu 344006, Russia

[3] Southern Fed Univ, Inst Phys & Organ Chem, Rostov Na Donu 344090, Russia

来源：

HIGH ENERGY CHEMISTRY | 2018年 / 52卷 / 05期

基金：

俄罗斯基础研究基金会;

关键词：

d(0) metal complex; electronically excited states; ligand-to-metal charge transfer; frontier orbitals; density functional theory; TDDFT; DENSITY-FUNCTIONAL THEORY; METAL-COMPLEXES; FRONTIER ORBITALS; O-CARBORANE; METALLOCENES;

D O I：

10.1134/S0018143918050107

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：

Modern quantum-chemical methods have been used to model and assign the bands of the electronic spectrum in the near UV-visible region of a structurally intricate metal complex with organometallic sigma and bonds. The properties of the frontier and nearest molecular orbitals and the nature of the electronic transitions with ligand-to-metal charge transfer have been estimated.

引用

页码：384 / 389

页数：6

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