DFT calculations of effective reactive sites of inositol

Abstract

Computational investigation of the naturally occurring compound, inositol, is evaluated to find the most reactive site and also its electron donating ability. Structural and molecular characteristics of inositol are analyzed using DFT/B3LYP/ 6-311G(d.p). Radical 2-OH is found to be the appropriate reactive site for hydrogen abstraction which is supported by the computed values of bond dissociation enthalpy, HOMO-LUMO and molecular electrostatic potential. Molecular descriptors like ionization potential, electron affinity, hardness, softness, electronegativity and electrophilic index are also calculated. Natural bond orbital analysis is carried out to identify the strong and weak intramolecular hyperconjugative interactions.