SYNTHESIS CHARACTERISATION BY SPECTRAL SNGLE CRYSTAL XRD THERMAL STUDIES OPTICAL PROPERTIES BIOLOGICAL ACTIVITY DOCKING AND DFT STUDIES OF MANDELIC ACID AND ITS DERIVATIVES

Abstract

Aromatic alpha hydroxy acid-Mandelic acid (MA) possess high acid strength (pKa = newline3.41) and high polarisability (and#945; = 14.99). The biological activity of MA , such as antibacterial, newlineantifungal and anti inflammatory properties were already studied. MA is used as a cosmetic newlinesupport for treating acne, photoaging and other skin diseases. The high polarisability of MA newlinegave an idea to study its dielectric properties and electronic properties . It has been proved that newlineMA has high dielectric constant, minimum dielectric loss, high conductivity and high breakdown newlinestrength. It can also act as a good dielectric material. MA is an urinary excretory product in newlinehuman beings . Essential amino acid L-phenyl alanine (LPA), supplied by diet, form organic newlinesalts- phenyl alanine mandelates with mandelic acid due to the formation of zwitterionic form of newlineLPA. newline The microwave assisted green synthetic method involving phase transfer catalyst is used newlineto convert vanillin into vanillyl mandelic acid. The pharmacokinetics study of vanillyl mandelic newlineacid (VMA) is used to compare the pharmacokinetics study of synthesised phenyl alanine newlinemandelates. newline Homodesmic reaction of mandelic acid and phenyl alanine is resulting in the formation of newlinean organic salt. Synthesis and slow evaporation of phenyl alanine mandelates in the solution newlineresulted in the formation of molecular crystal. The spectroscopic studies, single crystal XRD newlinestudy, thermal analysis, optical properties and DFT study showed the presence of newlineintermolecular hydrogen bonding and charge transfer interactions stabilising the structure newlineactivity property of non-centrosymmetric and non-linear molecular crystal. Donor-Acceptor newlineinteractions showed the presence of hyper conjugation. The electrochemical behaviour of the newlinemolecular crystals are studied using cyclic voltammetry. newline High thermal stability , transparency in the entire visible region and the hyper conjugative newlinestructure showed the presence of second harmonic generation, The NLO activity of the newlinemolec