DENSITY FUNCTIONAL THEORY INVESTIGATION AND MOLECULAR DOCKING ANALYSIS OF HYDROGEN-BONDED COMPLEXES OF CYANURIC ACID WITH ORTHOPHOSPHORIC ACID: STRUCTURAL, ELECTRONIC, AND SPECTROSCOPIC CHARACTERIZATION
In this study, the [Ag(imidazole)2]ClO4 complex was successfully synthesized and its structural and electronic properties were comprehensively investigated using combined experimental and theoretical approaches. The crystal structure was determined by single-crystal X-ray diffraction analysis, while quantum chemical ca...
C. Küçük· European Journal of Chemistr...· 0 citations
In this study, a bromine-substituted Schiff base derivative was effectively synthesized and its crystal structure was identified by single-crystal X-ray diffraction. The supramolecular properties of the compound were comprehensively investigated using experimental and theoretical approaches. A high degree of agreement...
H. Özşanlı, S. Aygün· Journal of new results in sc...· 0 citations
The structural and electronic properties of 1:1 complexes of tetrabutylammonium bromide (TBAB) with oxalic, adipic, succinic, and citric acids were investigated using density functional theory (DFT) at the B3LYP‐D3/6‐311++G(d,p) level. The molecular electrostatic potential surface analysis was employed to identify...
A. Kazachenko, U. Holikulov, O. Fetisova et al.· ChemistrySelect· 0 citations
This work describes the growth of a proton-transfer single crystal, 2-aminopyridinium dihydrogen phosphate (2APDHP), using the slow solvent evaporation technique and confirmed that the crystal belongs to the monoclinic system.
G. Sivaraj, N. Jayamani, T. M. Viswanathan et al.· Asian Journal of Chemistry· 0 citations
In this study, the structural and electronic properties, as well as the chemical reactivity, of the Schiff base hydrazone 1-(2'-hydroxybenzylidene)-5-(1'-pyridylethylidene)carbonohydrazone were comprehensively investigated using density functional theory (DFT) at the B3LYP/6-311G(d,p) level. Geometric optimisation reve...
Arona Ngom, Moussa Ndiaye, M. Sall et al.· International Research Journ...· 0 citations
A systematic density functional theory study of hydrogen bonding, cooperative binding, and Grotthuss proton transfer in PVA/CA/H₃PO₄ proton exchange membranes is presented. Twenty-three calculations were performed at the B3LYP-D3BJ/6-31G* level using ORCA 6.1.1, encompassing geometry optimisation, potential energy surf...