oa South African Journal of Chemistry - Molecular and Crystallographic Study of Tropolone Type Derivatives by ab initio Hartree-Fock Calculations
|Article Title||Molecular and Crystallographic Study of Tropolone Type Derivatives by ab initio Hartree-Fock Calculations|
|© Publisher:||South African Chemical Institute (SACI)|
|Journal||South African Journal of Chemistry|
|Author||Gideon Steyl and Andreas Roodt|
|Publication Date||Jan 2006|
|Pages||21 - 27|
|Keyword(s)||3, 5, 7-tribromotropolone, 5-nitrotropolone, Crystallography, Theoretical and Tropolone|
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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