Conformational Characteristics of the Polycarbonate 4,4'- Isopropylidenediphenol

Abstract

A classical force field has been developed to represent the conformational characteristics of the polycarbonate of 4,4'- isopropylidenediphenol ('bisphenol-A polycarbonate', PC) based upon recent experimental and quantum mechanical data reported for diphenylcarbonate and diphenylpropane. This force field is an improvement upon previously published molecular mechanics force fields because it allows for rotation about all the single bonds in the PC repeat unit. A rotational isomeric state model PC has been obtained using the force field results; the computer unperturbed chain dimensions agree well with reported experimental values.

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Document Details

Document Type
Technical Report
Publication Date
May 31, 1991
Accession Number
ADA237334

Entities

People

  • Ali S. Argon
  • M. Hutnik
  • U. W. Suter

Organizations

  • Massachusetts Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Carbonates
  • Chemical Engineering
  • Chemistry
  • Contracts
  • Crystal Structure
  • Dielectric Permittivity
  • Diffraction
  • Engineering
  • Massachusetts
  • Materials
  • Materials Science
  • Mechanical Engineering
  • Mechanics
  • Molecules
  • Potential Energy
  • Simulations
  • X-Ray Diffraction

Fields of Study

  • Chemistry

Readers

  • Polymer Science and Engineering.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Quantum Computing