Simulation of Highly Emissive States Based on Ligand-to-Metal Charge Transfer

被引：5

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, Pr Akad Semenova 1, Chernogolovka 142432, Moscow Oblast, Russia

[2] Russian Acad Sci, Southern Sci Ctr, Pr Chekhova 41, Rostov Na Donu 344006, Russia

[3] Southern Fed Univ, Res Inst Phys & Organ Chem, Pr Stachki 194-2, Rostov Na Donu 344090, Russia

来源：

DOKLADY PHYSICAL CHEMISTRY | 2016年 / 470卷

基金：

俄罗斯基础研究基金会;

关键词：

TRANSFER EXCITED-STATES; COMPLEXES;

D O I：

10.1134/S0012501616090049

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：

Properties of the frontier orbitals of a d(0)-organometallic complex with promising photoluminescent and photosensor characteristics have been systematically studied by modern quantum-chemical methods. It has been demonstrated that the lowest electronically excited states are related to charge transfer from high-lying ligand-centered molecular orbitals to the predominantly metal-centered lowest unoccupied molecular orbital. Such an approach makes it possible to predict complexes with promising spectral-luminescent properties, including catalytic precursors of early transition metals.

引用

页码：133 / 136

页数：4

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