Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

Search Results (1)

Search Parameters:
Keywords = symmetry adapted cluster-configuration interaction (SAC-CI)

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
17 pages, 613 KiB  
Article
Excitation and Circular Dichroism Spectra of (+)-(S,S)-bis(2-Methylbutyl)chalcogenides
by Yasushi Honda, Atsushi Kurihara, Yusuke Kenmochi and Masahiko Hada
Molecules 2010, 15(4), 2357-2373; https://doi.org/10.3390/molecules15042357 - 31 Mar 2010
Cited by 5 | Viewed by 10882
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) [...] Read more.
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. Full article
(This article belongs to the Special Issue Selenium and Tellurium Chemistry)
Show Figures

Graphical abstract

Back to TopTop