TDDFT study of electronic spectra of photochromic dinuclear molybdenum complex

Authors
Wakamatsu, K Nishimoto, K Shibahara, T
Citation
K. Wakamatsu et al., TDDFT study of electronic spectra of photochromic dinuclear molybdenum complex, INORG CH C, 3(11), 2000, pp. 677-679
Citations number
12
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
INORGANIC CHEMISTRY COMMUNICATIONS
ISSN journal
13877003 → ACNP
Volume
3
Issue
11
Year of publication
2000
Pages
677 - 679
Database
ISI
SICI code
1387-7003(200011)3:11<677:TSOESO>2.0.ZU;2-1
Abstract
The time-dependent density functional theory (TDDFT) was applied to the cal culation of the electronic spectrum of a dinuclear molybdenum complex, [Mo- 2(mu -S-2)(mu -S2C2R2)(2)(S2C2R2)(2)] (R = H), which was a model for the ph otochromic complex (R = Ph). The calculated results showed that TDDFT based on B3LYP theory would be useful for the calculation of electronic spectra of molybdenum compounds. (C) 2000 Elsevier Science S.A. All rights reserved .