학술논문
Theoretical studies of ground and excited electronic states of complexes M(CO).sub.4(phen) (M = Cr, Mo, W; phen = 1,10-phenanthroline)
Document Type
Report
Author
Source
Synthetic Metals. Sept 20, 2005, Vol. 152 Issue 1-3, p265, 4 p.
Subject
Language
English
ISSN
0379-6779
Abstract
To link to full-text access for this article, visit this link: http://dx.doi.org/10.1016/j.synthmet.2005.07.091 Byline: Li. Yang, Ji.-Kang. Feng (a)(b), Ai.-Min. Ren (a) Keywords: Absorption; Emission; DFT; Excited states Abstract: Electronic absorption and emission data of M(CO).sub.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).sub.4(phen)] show a strong band in the visible region of the spectrum, whose metal to ligand charge transfer (MLCT) M[right arrow]phen and M[right arrow]CO.sub.ax character is indicated by high molar absorptivity. This assignment is investigated by theoretical calculations, which differ from the early interplay of M[right arrow]L metal to ligand charge transfer MLCT and ligand-filed (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 740nm. Author Affiliation: (a) State Key Laboratory of Theoretical and Computational Chemistry. Institute of Theoretical Chemistry, Jilin University. Changchun 130023, PR China (b) The college of Chemistry, Jilin University Changchun 130023, PR China