NBO, chemical reactivity, thermodynamic properties and hyperpolarizability analysis of aristolochic acid II

Abstract

Alkaloids are a group of naturally occurring chemical compounds and show immense potential of medicinal uses in traditional systems. In this work, a computational study on an alkaloid aristolochc acidid II (AA II) is presented using density functional theory, B3LYP functional employing 6-311G (d,p) basis set. Natural bond orbital analysis has been carried out to investigate the various conjugative and hyperconjugative interactions within the molecule and their second-order stabilisation energy (E⁽²⁾). The local nucleophilic reactivity descriptors such as Fukui functions (f⁺_k, f^-_k), local softness (s⁺_k, s^-_k) and electrophilicity indices (ω⁺_k,ω^-_k) analyses have been carried out to determine the reactive sites within the molecule. The non-linear optical properties have been calculated using the same basis set. The calculated value of the first order hyperpolarisability (β₀), suggests that the investigated molecule is an attractive object in future for non-linear optical properties.