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Ab initio calculations of circular dichroism for (S)-2-deuteriopropanoic acid and (R)-2-deuterioglycine (1993)

Chen, Qing ; Powers, D. ; Pinkus, A. G.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 99 (1993), S. 8451-8458

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.465621

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Useful NMR solvent mixture for polyesters: Trifluoroacetic acid-d/chloroform-d (1993)

Hariharan, Rajan ; Pinkus, A. G.

Springer

Polymer bulletin 30 (1993), S. 91-95

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ISSN: 1436-2449

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology , Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics , Physics

Notes: Summary NMR spectra of high molecular weight polyesters such as polyglycolide (PG) and poly(ethylene terephthalate) (PET) have not been available because of low solubility in suitable NMR solvents. Although PG is not soluble enough at ambient temperatures for NMR spectra in either chloroform-d or trifluoroacetic acid-d alone, it dissolves readily to over 0.9% in a mixture of the two. At this concentration, 1H and 13C spectra can be obtained on samples where end group signals are visible from which molecular weights can readily be determined. The solutions are stable up to at least four days when moisture is excluded. NMR spectra of PET can likewise be obtained at ambient temperatures in the solvent mixture which dissolves up to at least 0.6% of PET.