The conformational stability of 2-nitrosol-1-naphthol (2N1N) was elucidated using potential energy surface scan studies. In order to carry out a detailed vibrational spectroscopic analysis of 2N1N, Fourier transform infrared and Fourier transform Raman spectra have been recorded in condensed phase. To determine the optimized geometry and vibrational wavenumber, density functional theory calculations in the B3LYP/6-31G** level have been carried out followed by scaling using the scaled quantum mechanical methodology. A root mean square deviation of 9.69 cm⁻¹ has resulted from the scaled quantum mechanical treatment. Substitution of nitroso group into the 1-naphthol has produced remarkable changes in the structural parameters. The ultraviolet-visible spectra of the title compound dissolved in various solvents were recorded in the range of 300–500 nm. The natural bond orbital analysis, frontier molecular orbital analysis, and thermodynamic features were also performed using B3LYP/6-31G** method.

Single crystals of benzil commonly known as 1,2-diphenylethane-1,2-dione are grown by the slow evaporation method at room temperature. Gaussian 09 program is applied for theoretical calculations with B3LYP/6-311++G(d,p) basis set. The structure is optimized, and the energy, structural parameters, vibrational frequencies, IR, and Raman intensities are determined. Complete natural bonding orbital (NBO) analysis is carried out to analyze the intramolecular electronic interactions and their stabilization energies. From the second-order perturbation theory analysis of the benzil molecule, it is observed that there exists a hyperconjugative intramolecular stabilization energy between 17.45 and 22.76 KJmol^-1. HOMO-LUMO analysis has been performed to identify the charges transferred within the molecule. The energy gap is calculated to be 2.919 eV and thus establishes the soft nature of the molecule. The molecular electrostatic potential (MEP) of the grown crystal was analyzed using the B3LYP method with 6-311++G(d,p) basis set. First-order hyperpolarizability calculations reveal the nonlinear optical microscopic behavior of the benzil molecule with nonzero values. The total value of the first-order hyperpolarizability () is of the order of , which is found to be 11.135 times that of urea. Hence, benzil can be referred to as a good material for nonlinear optical applications.

Commercially available cathinones are drugs of long-term abuse drugs whose pharmacology is fairly well understood. While their psychedelic effects are associated with 5-HT_2AR, the enclosed study summarizes efforts to shed light on the pharmacodynamic profiles, not yet known at the receptor level, using molecular docking and three-dimensional quantitative structure–activity relationship (3-D QSAR) studies. The bioactive conformations of cathinones were modeled by AutoDock Vina and were used to build structure-based (SB) 3-D QSAR models using the Open3DQSAR engine. Graphical inspection of the results led to the depiction of a 3-D structure analysis-activity relationship (SAR) scheme that could be used as a guideline for molecular determinants by which any untested cathinone molecule can be predicted as a potential 5-HT_2AR binder prior to experimental evaluation. The obtained models, which showed a good agreement with the chemical properties of co-crystallized 5-HT_2AR ligands, proved to be valuable for future virtual screening campaigns to recognize unused cathinones and similar compounds, such as 5-HT_2AR ligands, minimizing both time and financial resources for the characterization of their psychedelic effects.