Glycine Molecule Electron Transfer Reaction Theory

On the basis of referring to a lot of information, the newest development of theory studies for the electron transfer rate and the applied future have been analyzed; and the study states and lack for glycine in all over the world have been introduced briefly, too. In this paper, the reason and necessity for author to engage in this work are discussed. The basic thinking of the four models and one- calculation scheme raised by professor Bu YuXiang have been introduced in detail. viz, the activation models and reorganization models for self-exchange and hetero-exchange systems, and the basic theory scheme used for calculating weak coupling system. In the meantime, the method difference between ab initio and density function theory (DFT) are also compared and analyzed. Both the basic meanings of general used basic sets in Gaussian program and the basic principles to choose basic set in different systems are set forth in brief All these factors lay a good theory foundation for my next work. Now the major work that has been done in this paper are introduced as follows:1.The interactions among the three active sites---N3, 04 and 05 in the most stable conformer of glycine and the three mono-value cations--~Li~ and Na~ are investigated at the R0B3P86/6-3 1 G* level. Their relative binding strength and the binding order are compared and analyzed when the same active site reacts with three different cations or the same cation reacts with three different active sites, respectively. The results show that N3 site has the strongest bond, 05 site is the best binding one, while 04 site is the worst. The preferential binding order is H~>Li~>Na~ at any a site.2.The structures and properties of nine derivatives, which are formed between two or three cations and the three active sites of the most stable glycine conformer, have been probed; And the binding strength between the different active sites of glycine and different cations have been compared in BSSE method.33.The activation parameters, coupling matrix element and so forth of Fe4+Gly system have been investigated with the hereto-exchange model and calculation scheme for weak coupling system. The binding mechanism of Fe~ and the three active sites of Gly have been explained systematically. The influences over some dynamics parameters, such as activation energy and coupling matrix element, come from different binding styles have also compared.4.Some dynamics parameters, such as reorganization energy and electron transfer rate of Fe~+Gly and Na~+Gly systems, have been calculated and compared by using hereto-exchange activation model, reorganization energy model and electron transf&r rate formula. The treatment method of potential energy surface (PES) in M~+Gly (M=Fe or Na) system has been introduced.5.The known and unknown structures and vibration frequencies of N3 /N3/N3 + system have been compared with experimental results by using MP2 and six different DFT methods. At the same time, the effect of the seven different calculation methods on its results has also been compared.6.Six different coupling styles of N31N3 system have been investigated at B3P86/6-3 1G* level. Its activation energies, coupling matrix elements and electron transfer rates have been calculated by using Golden Rule. The influences of different coupling mechanisms over the dynamics properties mentioned above have been analyzed with molecule orbital (MO) theory.