We present detailed theoretical studies of the H-bonded complexes formed from interaction between 5-fluorouracil and various six-membered cyclic nitrosamine compounds. In this study, an investigation on intermolecular interactions in X-NU (X = CH2, SiH2,BH, AlH, NH, PH, O and S) complexes is carried out using density functional theory. The calculations are conducted on B3L...

Coordination of Cu+ ions adsorbed on plausible sites of a silicalite-2 lattice has been investigated computationally via hybrid density functional theory method at the B3LYP/6-311+G* and B3LYP/Def2-TZVP levels of theory using molecular models of the active site. The symmetrical coordination of Cu+ ions to almost five oxygen atoms of the all-silica framework in six-membered ring (6MR) sites of t...

Density functional theory (DFT) calculations have been performed to study properties of chitosan (Chit) as a possible vehicle for carrying metformin (Met) drug. To this aim, the singular molecules of Met and Chit have been first optimized and sixteen possible bimolecular complexes have been subsequently constructed and optimized to obtaine the stabilized interacting structures. Two bimolecular ...

Inhibition efficiencies of three amine derivatives (Diethylenetriamine (I), Triethylenetetramine (II), and Pentaethylenehexamine (III)) have been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), po...

the do1(18c6)fi (mwli. na. k and i 8c6=18-crown-6) complexes have been chosen as the model systems toinvestigate the nature of chemical bonds between alkali metal cations and large mffitidentaie orgmnic ligands.the b3lyp/6-3i+g(d,p) level of calculation has been used for obtaining equilibrium geernetnes and p(r)functions (electron density distributions). by the aid of fundamental physical theor...

the complex of ce(iii), [ ce (phensc) (h 0) ] (c10 ) , was synthesized using the phensc, a hexadentate ligand,2,9-diformyl-1,lo- phenanthroline bis (semicarbazone), and characterized by x-ray diffraction. the cerium atom has an unusual coordination number of ten involving six donor atoms of the planar ligand in the equatorial plane and four oxygen atoms from four axial water molecules. the comp...