Molecular Complexes Of Hydrogen Bonds Between The Weak Interaction Theory

The role of hydrogen bonds in the structure and stability of molecular and biomolecular complexes are very important because many chemical, physical and biological processes involve the formation and /or breaking of this kind of bonds. The investigation of the hydrogen bonding has attracted considerable attention over the years. Much research has been done examining hydrogen bonding by studying weakly bound complexes. The molecule complexes are very ubiquitous in the science of molecule, which play an important role in catalyzes, energy transition and biochemistry. These complexes are also very important in determining the mechanism of some reactions. In this paper, we choose these four typical system: the dimers of formylhalide, alanine dimers, phenol and fluoromethane, serine and water to theoretically investigate the hydrogen bond interaction using high-level ab initio and density functional theory. Some beneficial results have been obtained.The whole paper consists of eight chapters. The first chapter can be divided into three parts. The first part briefly introduces the background of molecule complexes and chiral. The second part narrates the development and research status of the vibrational spectrum theory respectively. The third part expounds the primary work of this paper. The second chapter introduces the related calculating methods which are used in this paper. By comparing the methods, finally we thought that the DFT method is the best and we used it throughout the research. The third chapter introduces the basic principle of hydrogen bond. In brief, the former three chapters are the basis and background of our studies, which offer us with useful and reliable quantum methods.On the basis of these theories, using density functional theory (DFT) and MP2 method, the hydrogen bonding of four typical system: the dimers of formylhalide, alanine dimers, phenol and fluoromethane, serine and water have been completely investigated in the following parts. It is concluded that B3LYP is...