Several Types Of Hydrogen Bond Structure Of The Electron Density Topology

The purpose of this paper is to study the geometry configurations, bonding nature by Quantum Chemistry and topological analysis of the electronic density methods. The rules of formation of intermolecular hydrogen bonds were discussed in order to help the further research in this field. In this thesis, the four types of hydrogen bonds such as conventional hydrogen bond, π-type hydrogen bond, dihydrogen bond and blue- shifting hydrogen bond were studied.Hydrogen bond is a kind of weak interaction between intramolecular or intermolecular, but it impacts on the natures of substances. It is also of importance in chemistry, biology, materials and life sciences and now this weak interaction has deeped into supermolecular systems and iner-life systems, and so on. So, the studies about hydrogen bonds have become one of the main subjects in 21th century. In recent years, hydrogen bond is being pay more attention to the experimental and theoretical investigations. But it is very seldom about hydrogen bond by topological analysis methods.At the second part of the work, the wide application of Quantum Chemistry and Quantum Chemical Topology was summarized. Bonding characters and electronic structures are still the main area of quantum chemical research. Because the topological analysis of the electronic density method is a new method, many studies are need to be done by the theory.In chapter three, the hydrogen bonds between H2O or H2S and ClO were studied particularly. Two stable geometry structures were found in every hydrogen bond systems and made the topological analysis of the electronic density by the AIM theory.In chapter four, the conventional hydrogen bond or π-type hydrogen bond of pyrrole with halogen hydride(HX) studied by topological analysis of the electronic density, and the π-electron could be seprated from π-type hydrogen bond complexes by our program of GTA2000, it could describe the contours of π-electronic density and laplacian and could link to program of AIM2000 calculate the π-electron integral. The results proved clearly the nature of π-type hydrogen bond.In chapter five, a series of dihydrogen-bonded complexes with pyrrole as a proton-donating molecule were studied. According to the calculated results, the relationships of the topological property and characteristic with the strength of...