| In the first part of this dissertation ,studies focus on the application of the molecular orbital graph theory and it is one of serial jobs of molecular obital graph theory application and extensions.21 We know that when we discuss ut -electron structure of conjugate molecules in the HMO model,the usual route is to calculate eigenvalues (spectrum) and eigenvectors (molecular orbitals) of H,and hence to evaluate other molecular parameters.Another route which reflects the topological relationship between molecular property and molecular network is to directly study molecules1.In the perior work, we have put forward the three evaluative methods of the moment by means of the cofficient akof the HIvLO characteristic polynomial, the tree graph and walk graph1 ~.Based on the above methods, this paper puts forward the definition of cyclic molecular moment and the method of evaluating it. Then based on i-electron total energies E,, and applying the representations of the moment1 and TRE1151,we found the formula of using the cyclic molecular moment to evaluate TRE.Using the above representation ,we can calculate the values of some conjugate molecularsRE. At last we can use TRE values as a convenient mean to judge the stability of the conjugate molecules. In view of the molecule topology,this calculation is simple as well as it creates a meaningful new method for studying the relationship between TRE and the molecule network In the second part of this dissertation, we attempt to study the applications of number theory in chemistry.We find that it would be very convient for evaluating the molecular moment if Twin prime Conjecture and Goldbach Conjectures are settled. In this patt,the method of number base is proposed on the basis of the distribution formula of odd composite number base. As an example of this method, we prove that twin prime conjecture is right. So the method pushes a new way to apply number theory in chemistry. |
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