Empirical and computational studies on newly synthesis cyclohexylammonium perchlorate

Abstract

Highlights The novel compound (C 6 H 14 N)ClO 4 has been elaborated by slow evaporation. Optimized geometry and UV-Vis spectrum were computed using DFT method  Vibration modes of the compound were identified by IR analysis. The intermolecular interactions were analyzed by HS, AIM and RDG. Dipole moment, polarizability and hyperpolarizability values were computed.

Molecular structure, spectroscopy, quantum chemical and antibacterial activity investigations of 2-methylbenzylammonium perchlorate

“…The band gap between HOMO-1 and LUMO+1 is observed as 6.309 eV. These results are similar to those observed in other compounds with perchlorate anion [38].…”

X-ray diffraction, IR spectrum, optical properties, AIM, NBO, RDG, HS, Fukui function, biological and molecular docking analysis of a novel hybrid compound (C9H15N3)[CuCl4(H2O)]

“…AIM topological analysis reveals that our crystal is stabilized by six hydrogen bonds H•••Cl. The BCP analysis in Table8shows that the six hydrogen bonds H•••Cl are considered a moderate hydrogen bonds a.u) confirm the strength of these hydrogen bonds compared to other compounds[47].…”

Synthesis, characterization, DFT studies and evaluation of the potential anti-tumour activity of nicotinic hydrazide based Schiff base using in vitro and molecular docking techniques

“…This shift can be attributable to the effect of ethanol used which changes the UV–Vis spectrum. H bonding interactions produce absorption band shifts, primarily by influencing the electron stretching of the ligand or altering its surroundings [ [38] , [39] , [40] , [41] , [42] ] .…”