Theoretical Prediction of Vibrational Circular Dichroism of Hexoses in Linear Form
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 01, 1992
- Accession Number
- ADA254578
Entities
People
- Arthur Carrieri
- Daniel Zeroka
- James Jensen
- Janet Jensen
Organizations
- Edgewood Chemical Biological Center