Synthesis, crystal structure, Hirshfeld surface analysis and theoretical investigation of polynuclear coordination polymers of cobalt and manganese complexes with nitrobenzene and pyrazine

Heteroatoms (Si, B, N, and P) doped 2D monolayer MoS2for NH3gas detection

“…Geometric parameters, including all the bond lengths before and after interaction, were obtained with the help of Chemcraft 1.6 (ref. 19 ) to study the changes in the bond length and bond strength of the doped surfaces before and after adsorption, since bond length is one of the key factors in understanding the adsorption behaviour of sensor materials. Understanding the electronic distribution and sensor properties is an important concept in sensor studies, so frontier molecular orbital analysis was performed using the log files generated from the geometric optimization from which further calculation using Koopman's approximation was done and is presented in Table S1 of the ESI.…”

Optimized Structure, in Silico interaction and Molecular Docking Analysis of Two Benzimidazole-2-Thione Derivatives

“…In 2D fingerprint plots, the combination of d i (distance from point to the nearest atom internal to the surface) and d e (distance from point to the nearest atom external to the surface) provides a summary of intermolecular contacts within both the molecular structures. [23][24][25][26] The position of voids in both the structures has been visualized by constructing (0.002 au)-isosurface of procrystal electron density, which contain more than 98% of the electronic charge of the molecules and is used to identify the empty space in crystal by computing the shape and size of molecules. 27…”