In this work, experimental and theoretical
study on the molecular structure of 3-acetoxy-2-methyl benzoic acid (3A2MBA) is
performed based on the quantum mechanical approach by density functional theory
(DFT) calculations.
The optimized geometrical parameters were done
by DFT using the B3LYP method show good agreement with experimental X-ray data.
The vibrational harmonic frequencies were scaled using scale factors, yielding
a good agreement between the experimentally recorded and the theoretically
calculated values with the aid of a calculation of the Total energy
distribution (TED).
The population of electrons in core, valance
and Rydberg sub-shells has been predicted. The natural hybrid atomic orbital
studies enhance us to know about the type of orbitals and its percentage of
s-type and p-type character.
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