The potential energy profiles for proton-transfer reactions of 2-hydroxypyridine and its complexes with water were determined by MP2, CASSCF and MR-CI calculations with the 6-31G** basis set. The tautomerization reaction between 2-hydroxypyridine (2HP) and 2-pyridone (2PY) does not take place at room temperature because of a barrier of approximately 35 kcal/mol for the ground-state pathway. The...

In recent years, with the progress of science and technology development times, it has brought great opportunities for protection Tibetan resources in our country. Many reservoirs are located very complex fault blocks small many faults, coupled strong heterogeneous media. After years waterflooding development, they have entered high water cut oil recovery stage. view this, this paper will focus...

sahand dam with 135 mm3 storage located in southwest of hashtroud city is one of the important dams of east azarbijan. water storage of this dam supply drinking, industrial water demand of hashtroud city. furthermore, it used for irrigation of 11 hectares of the sector land. according to importance of this water resource, quality of dam reservoir water and related surface water and ground water...

The apparent number, n, of water ligands coordinated to bound Mn(I1) in the ternary arginine kinase-MnADP or ATP complexes, in the abortive quatemary complex E-MnADParginine and in the transition state analog complex formed by addition of nitrate to the quatemary complex was estimated from the frequency dependence of the longitudinal proton relaxation rate of water (PRR) of lobster (Homarus ame...

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...

in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...

Impressive progress has recently been achieved in photocatalytic hydrogen evolution with polymeric carbon nitride materials consisting of heptazine building blocks. However, the fundamental mechanistic principles of the catalytic cycle are as yet poorly understood. Here, we provide first-principles computational evidence that water splitting with heptazine-based materials can be understood as a...

We report the results of a broadband rotational spectroscopic study of corannulene, C20H10, all of its singly substituted 13C isotopologues, and a complex of corannulene with one molecule of water. Corannulene is a polycyclic aromatic hydrocarbon (PAH) with a curved structure that results in a large dipole moment. Observation of 13C isotopic species in natural abundance allowed us to precisely ...