Theoretical studies of ground and excited electronic states of complexes M(CO)4(phen) (M=Cr, Mo, W;: phen=1,10-phenanthroline)

被引：16

作者：

Yang, L

Feng, JK ^{[1
]}

Ren, AM

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

[2] Jilin Univ, Coll Chem, Changchun 130023, Peoples R China

来源：

SYNTHETIC METALS | 2005年 / 152卷 / 1-3期

关键词：

absorption; emission; DFT; excited states;

D O I：

10.1016/j.synthmet.2005.07.091

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Electronic absorption and emission data of M(CO)(4)(phen) complexes, where M = Cr, Mo or W; phen = 1,10-phenanthroline are reported using density functional theory (DFT). Electronic absorption spectra of [M(CO)(4)(phen)] show a strong band in the visible region of the spectrum, whose metal to ligand charge transfer (MLCT) M -> phen and M -> COax character is indicated by high molar absorptivity. This assignment is investigated by theoretical calculations, which differ from the early interplay of M -> L metal to ligand charge transfer MLCT and ligand-field (LF) electronic transitions, occurring between d-orbitals. The phosphorescence of each complex was identified as a lowest, triplet metal to ligand charge transition (MLCT) around 740 nm.

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页码：265 / 268

页数：4

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