Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides
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 spect...
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doaj-ed3dd93dde7f400495346ff673e9414e2020-11-25T01:41:42ZengMDPI AGMolecules1420-30492010-03-011542357237310.3390/molecules15042357Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenidesYasushi HondaAtsushi KuriharaYusuke KenmochiMasahiko HadaTheoretical 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. http://www.mdpi.com/1420-3049/15/4/2357/excitation spectroscopycircular dichroism (CD) spectroscopybis(2-methylbutyl)chalcogenidesymmetry adapted cluster-configuration interaction (SAC-CI)Boltzmann averagingtemperature dependence |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Yasushi Honda Atsushi Kurihara Yusuke Kenmochi Masahiko Hada |
spellingShingle |
Yasushi Honda Atsushi Kurihara Yusuke Kenmochi Masahiko Hada Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides Molecules excitation spectroscopy circular dichroism (CD) spectroscopy bis(2-methylbutyl)chalcogenide symmetry adapted cluster-configuration interaction (SAC-CI) Boltzmann averaging temperature dependence |
author_facet |
Yasushi Honda Atsushi Kurihara Yusuke Kenmochi Masahiko Hada |
author_sort |
Yasushi Honda |
title |
Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides |
title_short |
Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides |
title_full |
Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides |
title_fullStr |
Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides |
title_full_unstemmed |
Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides |
title_sort |
excitation and circular dichroism spectra of (+)-(s,s)-bis(2-methylbutyl)chalcogenides |
publisher |
MDPI AG |
series |
Molecules |
issn |
1420-3049 |
publishDate |
2010-03-01 |
description |
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. |
topic |
excitation spectroscopy circular dichroism (CD) spectroscopy bis(2-methylbutyl)chalcogenide symmetry adapted cluster-configuration interaction (SAC-CI) Boltzmann averaging temperature dependence |
url |
http://www.mdpi.com/1420-3049/15/4/2357/ |
work_keys_str_mv |
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_version_ |
1725040277506228224 |