Accession Number:

ADA285957

Title:

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

Descriptive Note:

Technical rept.,

Corporate Author:

NEW ORLEANS UNIV LA DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

1994-10-20

Pagination or Media Count:

6.0

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.

Subject Categories:

  • Thermodynamics
  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity
  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE