Rotational Barriers in Model Compounds of Poly (Vinyl Chloride): 2- Chlorobutane and 1,3,5,7,9,11-Hexachlorododecane

Abstract

Rotational barriers and conformational energy differences have been calculated for 2-chlorobutane and 1,3,5,7,9,11-hexachlorododecane. These are considered as model compounds for syndiotactic poly vinyl chloride. The theoretical methods include high level ab initio SCF and configuration interaction methods. Accessability to gauche and gauche states in the polymer are in light of these model compounds.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1992
Accession Number
ADA250855

Entities

People

  • G. R. Famini
  • J. O. Jensen
  • L. A. Burke
  • P. N. Krishnan

Organizations

  • Battelle Memorial Institute

Tags

Communities of Interest

  • C4I

DTIC Thesaurus Topics

  • Abstracts
  • Alkenes
  • Chlorides
  • Computer Programs
  • Dihedral Angle
  • Electrons
  • First Principles Calculations
  • Geometry
  • Molecules
  • Physical Properties
  • Rotation
  • Small Molecules
  • Technical Information Centers
  • Terminals
  • Thermodynamic Properties
  • Transitions
  • Universities

Fields of Study

  • Chemistry

Readers

  • Materials Science and Engineering.
  • Molecular Photonics/Laser Physics
  • Polymer Science and Technology