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Published:
Sep 29, 2015Keywords:
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Molecular and Crystallographic Study of Tropolone Type Derivatives by <i>ab initio</i> Hartree–Fock Calculations
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.
