Calculated Heats of Formation of Some Predicted Stable C, N, O, F Molecules.

Abstract

21 POTENTIAL ENERGETIC MOLECULES, CONTAINING ONLY C, N, 0, F, were found to have true local energy minimal at the Hartree-Fock 6-31G* computational level. A density functional procedure was used to find their gas phase heats of formation. The nitros group significantly increases Delta H sub f compared to the nitro analogue, while NF2 decreases it. C, N, 0, F Molecules, Stability, Heat of formation, Computational study.

Document Details

Document Type
Technical Report
Publication Date
Oct 20, 1994
Accession Number
ADA285957

Entities

People

  • M. Edward Grice
  • Pat Lane
  • Peter Politzer

Organizations

  • University of New Orleans

Tags

DTIC Thesaurus Topics

  • Analogs
  • Chemical Properties
  • Heat Of Formation
  • Molecules
  • Physical Properties

Readers

  • Psychometric Testing or Psychological Assessment.
  • Quantum Chemistry