oa South African Journal of Chemistry - Molecular and Crystallographic Study of Tropolone Type Derivatives by ab initio Hartree-Fock Calculations
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.
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