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- W2002677690 abstract "The open-shell density functional theory calculations with M06 exchange-correlation functional and all-electron Douglas-Kroll second order scalar relativistic correction were performed to interpret the vibrational circular dichroism (VCD) spectra of four kinds of tris(acetylacetonato)metal(III), [M(III)(acac)(3)] (acac = acetylacetonato, M = Ru, Cr, Co, and Rh). It was deduced that the experimental spectra were well reproduced by the calculation with harmonic approximation in case of [Co(III)(acac)(3)] (d(6); S = 0), [Rh(III)(acac)(3)] (d(6); S = 0), and [Ru(III)(acac)(3)] (d(5); S = 1/2). In case of [Cr(III)(acac)(3)] (d(3); S = 3/2), anharmonic effects should be taken into account to predict the accurate vibrational frequencies of closely located modes. Time-dependent density functional theory calculations were performed to estimate the contribution of excited states in the VCD spectra. As a consequence, the presence of the low-lying excited states was predicted for [Ru(III)(acac)(3)] alone, which agreed with the experimental observation." @default.
- W2002677690 created "2016-06-24" @default.
- W2002677690 creator A5035275795 @default.
- W2002677690 creator A5060881678 @default.
- W2002677690 creator A5080098719 @default.
- W2002677690 date "2011-08-25" @default.
- W2002677690 modified "2023-09-27" @default.
- W2002677690 title "Theoretical study on vibrational circular dichroism spectra of tris(acetylacetonato)metal(III) complexes: Anharmonic effects and low-lying excited states" @default.
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