Search results for "DFT studies"
showing 3 items of 3 documents
l-Arabinose Conformers Adsorption on Ruthenium Surfaces: A DFT Study
2012
Adsorption of 5 L-arabinose tautomers – one acyclic and four cyclic (α and β, pyranose and furanose) species – on a ruthenium surface was studied as a precursor-process of the, nowadays more and more, industrially important sugar catalytic hydrogenation on metal surfaces in water medium. The study was mostly referred to a 37-atom metal catalyst fragment, even though border-effects on the adsorption processes were also checked employing a 61-atom metal fragment. In order to figure out conformational effects on the title process the tautomer flexibility was, at first, investigated by the genetic-algorithm based code Balloon, considering the conformational spaces of the different aquo tautomer…
Hydrogen Arrangements on Defective Quasi-Molecular BN Fragments
2019
Considering the ever-increasing interest in metal-free materials, some potential chemical applications of quasi-molecular boron nitride (BN) derivatives were tested. Specifically, the behavior of BN fragments was analyzed when given defects, producing local electron density changes, were introduced by using topological engineering approaches. The inserted structural faults were Schottky-like divacancy (BN-d) defects, assembled in the fragment frame by the subtraction of one pair of B and N atoms or Stone-Wales (SW) defects. This study is aimed at highlighting the role of these important classes of defects in BN materials hypothesizing their future use in H-2-based processes, related to eith…
Spectroscopic, crystal structural, theoretical and biological studies of phenylacetohydrazide Schiff base derivatives and their copper complexes
2020
Two phenylacetohydrazide Schiff base derivatives: N’-(1-(2-hydroxyphenyl)ethylidene)-2-phenylacetohydrazide, HL1, and N’-((1-hydroxynaphthalen-2-yl)methylene)-2-phenylacetohydrazide, HL2, were synthesized. HL1 dimerizes in presence of HCl, probably via radical mechanism to give (2,2’-((1E)-hydrazine-1,2-diylidenebis(ethan-1-yl-1-ylidene))diphenol (DIM). Thermal reactions of Cu(II) ions with the two Schiff base ligands resulted in formation of the binuclear complexes [(CuL1)2] and [(CuL2)2]. The stoichiometry and structures of the reported compounds were investigated by several spectroscopic and analytical techniques. The structure of the HL1 ligand and its complex [(CuL1)2] as well as the D…