Theoretical Prediction of Vibrational Circular Dichroism of Hexoses in Linear Form
Final rept. May 1991-Feb 1992
CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUND MD
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We predict vibrational circular dichroism VCD of the 6-carbon dextrarotatory compounds allose, altrose, mannose, glucose, idose, gulose, talose, and galactose with the objective of training a polarization sensitive remote detector to accurately sense these and similar chiral materials in the field. The line of thinking currently being followed for biological detection is that chiral biologicals and sugars react to circularly polarized light in a similar manner. The procedure for computing VCD in the hexoses involves optimization of geometries at the 3-21G level using Gaussian 90 and the subsequent determination of normal mode frequencies and rotational strengths based on the method of P.J. Stephens, which is incorporated in the cambridge analytical derivative package program version 4.2. All calculations were performed on STARDENT 3000 computers. Key results to be reported include optimized structures, frequencies, rotational strengths, and progress toward incorporating scaled force fields into the procedure.