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Reassignment of the fundamental vibrations of azetidine from ab initio calculations
Author(s) -
Nielsen Per Halfdan,
Gajhede Michael
Publication year - 1989
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610020210
Subject(s) - azetidine , chemistry , ab initio , harmonic , vibration , gaussian , computational chemistry , interpretation (philosophy) , spectral line , atomic physics , stereochemistry , physics , quantum mechanics , organic chemistry , computer science , programming language
The harmonic vibrational frequencies were calculated analytically at the 6‐31** level for azetidine using the GAUSSIAN 82 program. The results strongly indicate the presence of several errors in a recent assignment of the fundamentals of azetidine based on a normal coordinate analysis and a revised assignment is suggested. It is concluded that reliable vibrational data for azetidine in the gas phase are needed in order to resolve the remaining ambiguities in the interpretation of the spectra.