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Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides
Department of Chemistry, Graduate School of Science and Engineering, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-shi, Tokyo 192-0397, Japan
CREST, Japan Science and Technology (JST) Agency, 5 Sanbancho, Chiyoda-ku, Tokyo 102-0075, Japan
* Author to whom correspondence should be addressed.
Received: 10 February 2010; in revised form: 1 March 2010 / Accepted: 26 March 2010 / Published: 31 March 2010
Abstract: Theoretical electronic spectra and natural circular dichroism (CD) spectra of (+)-(S,S)-bis(2-methylbutyl)chalcogenides, Ch[CH2CH(CH3)C2H5]2 (Ch = S, Se, and Te), were calculated by the symmetry adapted cluster (SAC) and SAC-configuration interaction (SAC-CI) methods. Whereas the calculated CD spectrum for each stable conformation itself did not reproduce the corresponding experimental one, their Boltzmann-averaged spectra showed good agreement with the experimental results. We provided the assignment for each spectral band according to our calculation results. For the telluride compound, temperature dependence of the CD spectra was experimentally observed due to variation in the Boltzmann factor, and our calculations reproduced it qualitatively. The spectral features that we could not reproduce can be attributed to triplet transitions through the spin-orbit interaction effects as well as accuracy incompleteness on the calculation conditions.
Keywords: excitation spectroscopy; circular dichroism (CD) spectroscopy; bis(2-methylbutyl)chalcogenide; symmetry adapted cluster-configuration interaction (SAC-CI); Boltzmann averaging; temperature dependence
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Honda, Y.; Kurihara, A.; Kenmochi, Y.; Hada, M. Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides. Molecules 2010, 15, 2357-2373.
Honda Y, Kurihara A, Kenmochi Y, Hada M. Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides. Molecules. 2010; 15(4):2357-2373.
Honda, Yasushi; Kurihara, Atsushi; Kenmochi, Yusuke; Hada, Masahiko. 2010. "Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides." Molecules 15, no. 4: 2357-2373.