TDDFT study of electronic spectra of photochromic dinuclear molybdenum complex

The time-dependent density functional theory (TDDFT) was applied to the calculation 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 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. (C) 2000 Elsevier Science S.A. All rights reserved.