Novel synthetic ester of Brassicasterol, DFT investigation including NBO, NLO response, reactivity descriptor and its intramolecular interactions analyzed by AIM theory

Synthesis of 3β-(2-(4-isobutyl phenyl) propionoxy) 24 methyl cholest-5, 22-dien by reaction between brassicasterol and ibuprofen is reported. DFT studies were carried out using density functional method (DFT/B3LYP) with 6-31G (d,p) basis set. Natural bond order (NBO) analysis helped in explaining molecular stability. NLO response of the molecule has been evaluated. Intramolecular interactions were analyzed by AIM approach. Molecular electrostatic potential surface was used to indicate nucleophilic and electrophilic sites.