Open AccessA Quantum Chemical Study on Structures and Electronic (Hyper)polarizabilities of 2,2′-Biselenophene Rotamers
Author(s) -
Andrea Alparone
Publication year - 2013
Publication title -
isrn physical chemistry
Language(s) - English
Resource type - Journals
ISSN - 2090-7761
DOI - 10.1155/2013/251635
Subject(s) - algorithm , computer science
Geometries, IR and Raman spectra, nucleus independent chemical shifts, and static electronic (hyper)polarizabilities of the equilibrium conformations of 2,2′-biselenophene were determined in vacuum using density functional theory (DFT) computations. At the DFT-PBE0/6-31G
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