Rotational isomerism in amines and related molecules. Combination of ab initio Mo method with experiment in vibrational spectroscopy
作者： Y. Hamada , M. Tsuboi
DOI: 10.1016/0022-2860(85)80121-6
关键词: Infrared spectroscopy 、 Computational chemistry 、 Rotational–vibrational spectroscopy 、 Vibrational spectra 、 Ab initio 、 Conformational isomerism 、 Pyrolytic carbon 、 Chemistry 、 Molecule
摘要: Abstract An ab initio Mo method was applied to analyse the vibrational spectra of amines and their pyrolytic products. The result useful predict frequencies group vibrations, explain characteristics molecular parameters. relative populations rotational conformers were calculated results found be in qualitative agreement with what observed.
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