Computer Simulation of Deuterium NMR Line Shapes

Author

Salem Jagannathan
Frank D. Blum, Missouri University of Science and TechnologyFollow
Carl F. Polnaszek

Abstract

The results of a computer program written to study rotational dynamics by following the reorientation of a carbon-deuterium (C-D) bond vector in a deuteriated molecule are described. Three-dimensional plots are constructed to show how deuterium nuclear magnetic resonance splittings vary as a function of two rotational parameters. It is suggested that these diagrams provide insight into the rotational motions of the molecule. © 1987 American Chemical Society.

Recommended Citation

S. Jagannathan et al., "Computer Simulation of Deuterium NMR Line Shapes," Journal of Chemical Information and Computer Science, American Chemical Society (ACS), Jan 1987.

The definitive version is available at https://doi.org/10.1021/ci00056a005

Department(s)

Chemistry

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1987 American Chemical Society (ACS), All rights reserved.

Publication Date

01 Jan 1987