Spectral investigations, NLO, NBO, HOMO-LUMO, MEP, ADME parameters of 2-methyl-p-benzoquinone using quantum computations and CADD technique

In this work, combined experimental and theoretical study on 2-methyl p-benzoquinone is reported. The DFT calculations are performed using Gaussian 09 W program for different basis sets. The molecular structure, fundamental vibrational frequencies and intensity of the vibrational bands are carried out with the aid of structural optimizations based on DFT method with B3LYP/6-311++G(d, p) as basis sets. The Non Linear Optical (NLO) parameters, third-order nonlinear optical properties, Natural Bond Orbital (NBO) analysis and Molecular Electrostatic Potential (MEP) of the title molecule is also calculated and interpreted. A study on electronic properties, such as HOMO and LUMO are calculated by time dependent quantum calculations. The present preliminary studies may further be extended both in physical and biological aspects in future for 2-methyl-p-benzoquinone and its analogues. In addition, Marvin Sketch, Swiss ADME, were used to compute physicochemical descriptors as well as to predict Molecular dynamics, ADME parameters, pharmacokinetic properties, log P, pH value, drug like nature and medicinal chemistry friendliness of small molecule. All these properties were analyzed by Computer Aided Drug Designing (CADD) approach to support drug discovery.