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Studies of Novel Sulfapyridine Derivatives Containing Schiff Bases and Co(II), Ni(II) and Zn(II) Complexes: Synthesis, Experimental and Theoretical (DFT) Approach for Characterization and Biological Efficacy
(Chem Soc Pakistan, 2017)
Two new ligands were synthesized from sulfapyridine with 5-bromosalicylaldehyde (for (LH)-H-1) and 5-nitrosalicylaldehyde (for (LH)-H-2). Mononuclear complexes with metal ligand ratio 1:1 were prepared with Co(II), Ni(II) ...
A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters
Hydrogen molecule adsorption on frameworks consisting of alkaline earth metal atoms (Be, Mg, or Ca) in LTL zeolite was investigated via density functional theory. A 24T zeolite cluster model was used in this study. HOMO ...
Direct decarbonylation of furfural to furan: A density functional theory study on Pt-graphene
(Elsevier Science Bv, 2017)
The catalytic mechanism of direct decarbonylation of furfural to furan on Pt graphene surface has been investigated by means of density functional theory (DFT) calculations. The main catalytic mechanism proposed in this ...
A DFT study of hydrogen adsorption on Be, Mg and Ca frameworks in erionite zeolite
The molecular hydrogen adsorption was investigated on additional frameworks with earth alkaline metal atoms (Be, Mg and Ca) in 24T ERI zeolite cluster model by means of Density Functional Theory study. HOMO and LUMO energy ...