TITLE

Ab initio calculations of circular dichroism for (S)-2-deuteriopropanoic acid and (R)-2-deuterioglycine

AUTHOR(S)
Chen, Qing; Powers, D.; Pinkus, A. G.
PUB. DATE
December 1993
SOURCE
Journal of Chemical Physics;12/1/1993, Vol. 99 Issue 11, p8451
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Ab initio calculations using the random-phase approximation are reported for the natural circular dichroism spectra (ellipticity vs wavelength) of (S)-2-deuteriopropanoic acid (CH3CHDCOOH) and (R)-2-deuterioglycine (NH2CHDCOOH). The calculated results agree reasonably well with previously reported experimental measurements when consideration is given to the environment in which the calculation (vapor) and measurement (liquid) are made. The results also show that the structure of the molecules under study deviate slightly from the planar states of their parent compounds propanoic acid (CH3CH2COOH) and glycine (NH2CH2COOH). The latter feature has not been tested experimentally.
ACCESSION #
7610309

 

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