the concept of resonance assisted hydrogen bond (rahb), which usually occurs in b diketons, has a remarkable role in chemistry. these molecules, which contain heteroatom particularly o and n, are species with biological interest in protein folding and dna pairing. therefore, the amplification of hydrogen bonds strength by substituents may be important in life sciences. in the current research, ...

The density functional theory (DFT) calculations at the level of B3LYP/6-31G was carried out on the structure 4(5)-Imidazole-carbaldehyde-N(5)-phenylthiosemicarbazone (ImTPh) in gas phase using Gaussian 03. Dipole moment (Debye), energy of structure formation (HF; kcal/mol) and point group, NMR parameters such as isotropic shielding (σiso) and anisotropic shielding (σaniso), σ11, σ22 and σ33 ob...

A three-month longitudinal case study is reported of a L2 learner's response to corrective feedback. While the major bulk of evidence indicates that correction on the whole has positive effects on the particular learner's learning, there is also evidence contradicting the popular assumption that feedback is always semantically transparent with respect to the learning problem. Confronted with co...

Protective coatings applied to cathodes help overcome interface stability issues and extend the cycle life of Li-ion batteries. However, within 3D cathode composites it is difficult isolate effect coating because additives non-ideal interfaces. In this study we investigate niobium oxide (NbO x ) as in a thin-film model system, which provides simple access cathode-coating-electrolyte interface. ...

the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...

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...