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Spectra and structure of small ring compounds. LII —Raman and far‐infrared spectra of solid 1,1‐dicyanocyclopropane and ab initio calculations of cyclopropane, cyanocyclopropane and 1,1‐dicyanocyclopropane
Author(s) -
Little T. S.,
Zhao Wenyun,
Durig J. R.
Publication year - 1988
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250190709
Subject(s) - cyclopropane , raman spectroscopy , ab initio , basis set , chemistry , ab initio quantum chemistry methods , molecule , infrared , infrared spectroscopy , computational chemistry , spectral line , ring (chemistry) , molecular physics , density functional theory , physics , optics , organic chemistry , astronomy
The Raman (3500–10 cm −1 ) and far‐infrared (400–70 cm −1 ) spectra of solid 1,1‐dicyanocyclopropane have been recorded. The molecular structure of cyclopropane, cyanocyclopropane and 1,1‐dicyanocyclopropane have been calculated by ab initio methods at the 4‐31G basis set level. The harmonic force fields for cyanocyclopropane and 1,1‐dicyanocyclopropane have also been calculated using the same basis set. By the combination of experimental data and normal coordinate calculations with scaled ab initio force constants, the vibrational assignments for these two molecules have been revised. Discrepancies between the previously reported and present assignments are discussed. The molecular structures of cyanocyclopropane and 1,1‐dicyanocyclopropane obtained in this work are compared with the molecular structure of cyclopropane.