Isomer structures of thioketene and its cyclic oligomers. Ab initio calculations
作者： Yu. L. Frolov , A. G. Malkina , B. A. Trofimov
DOI: 10.1007/S10947-006-0005-5
关键词: Dimer 、 Absorption (chemistry) 、 Ab initio quantum chemistry methods 、 Ab initio 、 Computational chemistry 、 Crystallography 、 Thioketene 、 Solid-state physics 、 Molecule 、 Vibrational spectra 、 Chemistry 、 Physical and Theoretical Chemistry 、 Inorganic chemistry 、 Materials Chemistry
摘要: The thioketene molecule, as well its isomer and dimer molecules, were calculated by the HF, MP2, DFT (B3LYP) ab initio methods. 6-31G (d) 6-311G (2d, p) basis sets used. sequence of stable isomers is refined, vibrational spectra are for three most structures. assignment some absorption bands changed. dimers trimers calculated.
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