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- W2039794311 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." @default.
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- W2039794311 date "1993-12-01" @default.
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- W2039794311 title "<i>Ab</i><i>initio</i>calculations of circular dichroism for (<i>S</i>)‐2‐deuteriopropanoic acid and (<i>R</i>)‐2‐deuterioglycine" @default.
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- W2039794311 doi "https://doi.org/10.1063/1.465621" @default.
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