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Vibrational spectra and quantum mechanical assignments for 1-nitropropene

Authors
Journal
Spectrochimica Acta Part A Molecular Spectroscopy
0584-8539
Publisher
Elsevier
Publication Date
Volume
43
Issue
8
Identifiers
DOI: 10.1016/0584-8539(87)80167-8

Abstract

Abstract The i.r. spectra of cis and trans 1-nitropropene have been recorded in the vapor phase and in various solvents. Theoretical calculations at the Hartree—Fock level with a 3-21G(d) basis set were carried out yielding vibrational frequencies for nitromethane and cis and trans 1-nitropropene. Assignment of fundamentals was assisted by solvent effects on 1-nitropropene. Evidence is obtained for inter-molecular hydrogen bonding.

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