LAUSR

Abstract The wavenumbers, molecular structure, molecular electrostatic potential, nonlinear optical properties and natural bond orbital analysis of a thiourea derivative, 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-6) were reported. For the title molecule, HOMO is all over the molecule except the CF 3 group and LUMO is over the 1,3-substituted phenyl ring PhII, CF 3 group and C S group. The most reactive sites of the molecule are identified with the help of MEP plot analysis. The first hyperpolarizability of the title compound is 38.69 times that of the standard NLO material urea. This study also encompassed the investigation of local reactivity properties by calculation of average local ionization energies and Fukui functions, which values have been mapped to the electron density surface. Bond dissociation energies have been calculated for all single acyclic bonds in order to assess the possibilities for autoxidation process and to determine where degradation could start. Radial distribution functions after molecular dynamics simulations have been calculated in order to determine the atoms with the most pronounced interactions with water. Within Marcus semi-empiric approach, charge hopping properties of the title molecule have been assessed and compared with urea and thiourea molecules. From the molecular docking study, the docked title compound forms a stable complex with cytochrome reductase and got a binding affinity value of −6.3 kcal/mol and hence the title compound can be a lead compound for developing new antifungal agent.