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Quantum chemical study

Xem 1-9 trên 9 kết quả Quantum chemical study
  • A benzothiazolium derivative as a fluorescent ligand was studied by the quantum chemical calculations, including research on the synthesis process, characteristics and applications. The calculated results showed that its complex with Hg(II) ions can be used as a fluorescent sensor for detection of cysteine. These findings have opened up opportunities for the use of previously reported complexes as well as new complexes between Hg(II) and fluorescent ligands for detection of cysteine.

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  • The basic properties of zeolites were studied by using quantum-chemical calculations. The obtained results have demonstrated that the basicity of zeolites in the forms of alkali cations (Li, Na or K) is increased with increasing cation radius. While the Si/Al ratio in the framework increases, the basicity of zeolites decreases. The application of adsorption method using acidic gases (CO2) for determining basicity may be suitable for solid bases without exhanged ion, but not for zeolites.

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  • We study the magnetic ordered phases of the spin-1/2 Heisenberg antiferromagnetic model with nearest J1 and next nearest neighbor J2 exchange interactions on the square lattice using fermionic representation of spin operators within Popov-Fedotov approach.The unphysical states are eliminated on each site by introducing an imaginary chemical potential. Working in local coordinate system for every site we investigate the different ordered phases in dependence on exchange parameters. At T = 0 we recover the conventional spin wave results.

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  • (bq) part 1 book "chemistry" has contents: chemistry - the study of change; atoms, molecules, and ions; mass relationships in chemical reactions; reactions in aqueous solutions; gases; thermochemistry; quantum theory and the electronic structure of atoms; periodic relationships among the elements, chemical bonding i - basic concepts, chemical bonding ii - molecular geometry and hybridization of atomic orbitals.

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  • nuclear magnetic resonance (nmr) spectroscopy has made quantum leaps in the last decade, becoming a staple tool in such divergent fields as chemistry, physics, materials science, biology, and medicine. that is why it is essential that scientists working in these areas be fully conversant with current nmr theory and practice.

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  • A catalytic turnover of supercoiled DNA (scDNA) transformation medi-ated by topoisomerases leads to changes in the linking number (Lk) of the polymeric substrate by 1 or 2 per cycle. As a substrate of the topoisomeri-zation reaction it is chemically identical to its product; even a single catalytic event results in the quantum leap in the scDNA topology.

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  • Chemical doping nitrogen in to TiO2 crystal network by methods of sol-gel and impregnation was presented. The obtained nitrogen-doped TiO2 materials were characterized by different techniques such as XRD, SEM, UV-VIS. It was shown that samples have very uniform nano size, anatas structure and low level of band-gap energy (Ebg ~ 2.2 eV, ~ 500 - 600 nm). Their activity and kinetic were also studied and the results proved that in comparison with P25, the obtained nitrogen-doped TiO2 had higher activity and photo-quantum efficiency in organic disintegrated reaction under solar radiation.

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