Non-linear optical properties, Quantum Chemical Calculations, Hirschfeld Surface, Molecular Docking Study on Anticancer Activity, NCI and ELF of α-P 4 S 4 a cage phosphorus-sulphorus

Abstract

Abstract Computational investigations on α-P4S4, including molecular geometry optimization, Gaussian 03 software with B3LYP and MP2 methodologies was used to perform HOMO-LUMO analysis and Mulliken population analysis at the 6-311 + G(d,p) level. Hirshfeld maps and two-dimensional fingerprint plots show that S⋯S, S⋯P, and P⋯P interactions are most common. Second-order nonlinear optical (NLO) events are interpreted by means of electrically resonant second harmonic generating. A new diagrammatic technique provides for compact mapping the expected response of NLO as a function of molecule regards provides visual illustrations of the resonant NLO molecular response. Indeed, strong electron withdrawing P group on the cage ring. The HOMO-LUMO energy gap was measured to be 4.4283 eV. However, the findings indicate that α-P4S4 can be employed for diverse opto-electronic applications. The computed findings are in good accord with the experimental results. finally, by combining these approaches, it would be possible to better understand how the structure of α-P4S4, its Fourier density and its non-covalent interactions contribute to its potential anticancer activity, which could lead to the development of more effective drugs against cancer.