Molecular and Crystallographic Study of Tropolone Type Derivatives by ab initio Hartree–Fock Calculations

  • G Steyl
  • A Roodt
Keywords: Tropolone, 3, 5, 7-tribromotropolone, 5-nitrotropolone, theoretical, crystallography

Abstract

The molecular structures of the ground states of tropolone, 3,5,7-tribromotropolone and 5-nitrotropolone have been calculated using Hartree–Fock and MP2 methods with the 6-31G(d,p) basis set. The geometrical  parameters obtained by using the HF and MP2 methods showed good agreement with the experimental data. The crystal structure of 3,5,7-tribromotropolone, a highly substituted tropolone compound, was determined to verify and correlate the computational results.

KEYWORDS: Tropolone, 3,5,7-tribromotropolone, 5-nitrotropolone, theoretical, crystallography.

Published
2015-09-29
Section
Articles

Journal Identifiers


eISSN: 0379-4350