Title of article
TDDFT study of electronic spectra of photochromic dinuclear molybdenum complex
Author/Authors
Kan Wakamatsu، نويسنده , , Kichisuke Nishimoto، نويسنده , , Takashi Shibahara، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2000
Pages
3
From page
677
To page
679
Abstract
The time-dependent density functional theory (TDDFT) was applied to the calculation of the electronic spectrum of a dinuclear molybdenum complex, [Mo2(μ-S2)(μ-S2C2R2)2 (S2C2R2)2] (R=H), which was a model for the photochromic 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.
Keywords
Dinuclear molybdenum complex , Photochromism , Excitation energy , Time-dependent density functional theory
Journal title
Inorganic Chemistry Communications
Serial Year
2000
Journal title
Inorganic Chemistry Communications
Record number
1314966
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