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Molecules 2010, 15(4), 2357-2373; doi:10.3390/molecules15042357

Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides

1
Department of Chemistry, Graduate School of Science and Engineering, Tokyo Metropolitan University, 1-1 Minami-Osawa, Hachioji-shi, Tokyo 192-0397, Japan
2
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 / Revised: 1 March 2010 / Accepted: 26 March 2010 / Published: 31 March 2010
(This article belongs to the Special Issue Selenium and Tellurium Chemistry)
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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 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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MDPI and ACS Style

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.

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