The normal coordinate analysis of glycine anhydride (2,5-piperazinedione)

The infrared spectra of glycine anhydride and its N-deuterated compound have been investigated in the region between 4000 and 250 cm −1. The normal coordinate analysis has been performed as a complete fourteen-body problem with C 2 h symmetry. A simple Urey—Bradley force field has been employed and...

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Bibliographic Details
Published in:Spectrochimica acta. Part A: Molecular spectroscopy 1974-01, Vol.30 (5), p.1147-1159
Main Authors: Asai, Masatomo, Noda, Kumo, Sadô, Akira
Format: Article
Language:English
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Summary:The infrared spectra of glycine anhydride and its N-deuterated compound have been investigated in the region between 4000 and 250 cm −1. The normal coordinate analysis has been performed as a complete fourteen-body problem with C 2 h symmetry. A simple Urey—Bradley force field has been employed and the half of the force constants used for the calculation have been refined by the least squares method. The vibrational assignments have been made on the basis of the calculated frequencies and potential energy distributions, and the nature of the cis peptide bond has been elucidated. The calculation of potential energy distributions has shown also that the ND in-plane bending and ring skeletal stretching vibrations couple with each other.
ISSN:0584-8539
DOI:10.1016/0584-8539(74)80030-9