the character of the intermolecular interactions in cl2-hx (x =f, cl and br) complexes has been investigated by means of the second-order möller–plesset perturbation theory (mp2) and the density functional theory (dft) calculations. the results show that there are two types of lowest interaction potential equilibrium structures in the interactions between cl2 and hx: x∙∙∙cl type geometry and hy...

dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

Abstract Niobium’s superconducting properties are affected by the presence and precipitation of impurities in near-surface region. A systematic wide-temperature range x-ray diffraction study is presented addressing effect low temperatures (108 K–130 K) annealing treatments (523 K nitrogen atmosphere, 400 UHV) on region a hydrogen-loaded Nb(100) single-crystal. Under these conditions, response n...

Centrosymmetric species with AB2 boding motif where central atom (A) is relatively more electronegative than the end ligands (B atoms) have been predicted to exhibit an unusual form of three-center/four-electron (3c/4e) long-bonding bonding/antibonding interactions occur between two (B–B) bypassing albeit via sharing latter’s lone pair. Such a long-bond sigma- and pi-type has so far as single b...

The structure of crystalline and amorphous materials in the sodium (Na) super-ionic conductor system Na1+xAlxGe2?x(PO4)3 with x = 0, 0.4, 0.8 was investigated by combining (i) neutron x-ray powder diffraction pair-distribution function analysis (ii) 27Al 31P magic angle spinning (MAS) 31P/23Na double-resonance nuclear magnetic resonance (NMR) spectroscopy. A Rietveld patterns shows that 0 0.4 c...

Non-covalent interactions are the main forces involved in the recognition, transport and regulation of virtually all events in biological systems [1]. Although the chemical relevance of anionic molecules is very defined, the chemistry of anion receptors is still a growing area [2]. Host molecules which can interact with anionic species through non-covalent interactions have some advantages due ...

Reaction of 4-bromo-2-(((5-chloro-2-hydroxyphenyl) imino)methyl) phenol (H2L) with VOSO4 XH2O generates the oxido-vanadium(V) complex [VOL(OCH3)(OHCH3)], that characterized by FT-IR, UV–Vis, and elemental analysis. The complex was also characterized by single crystal X-ray diffraction crystallography. A DFT calculation was carried out on the complex using the B3LYP/ 6-31?G(d,p)method. The agree...

Density function M06 method has been used to optimize the geometries of shikonin -thymine at 6-311++G** basis. Finally, fourteen stabilized complexes have been obtained. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes were corrected by basis set sup...

The relative stability of the different tautomers of hydantoin has been studied through the use of DFT method. The structures and the vibrational frequencies of all stable tautomers and all the transitions states connecting between them have been calculated at the B3LYP/6-311+G(d,p) level of theory in the gas phase and selected solvents using IE-PCM model. Final energies have been obtained in s...