Accession Number : ADA254578


Title :   Theoretical Prediction of Vibrational Circular Dichroism of Hexoses in Linear Form


Descriptive Note : Final rept. May 1991-Feb 1992


Corporate Author : CHEMICAL RESEARCH DEVELOPMENT AND ENGINEERING CENTER ABERDEEN PROVING GROUND MD


Personal Author(s) : Zeroka, Daniel ; Jensen, James ; Carrieri, Arthur ; Jensen, Janet


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a254578.pdf


Report Date : Jun 1992


Pagination or Media Count : 59


Abstract : 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.


Descriptors :   *BIOLOGICAL DETECTION , *DICHROISM , FREQUENCY , POLARIZATION , OPTIMIZATION , DETECTION , DETECTORS , COMPUTERS , DETERMINATION , MANNOSE , HEXOSES , GALACTOSE , SUGARS , GLUCOSE , CIRCULAR , MOLECULES , MATERIALS , STRUCTURES , LIGHT , CARBON , REMOTE DETECTORS


Subject Categories : Optics


Distribution Statement : APPROVED FOR PUBLIC RELEASE