METHOD FOR QUANTITATIVE AND COMPARATIVE ANALYSIS OF DISTRIBUTIONS OF MOLECULAR ORBITALS BETWEEN DIFFERENT CHARGE STATES AND SYSTEM USING THE SAME

摘要

The present invention relates to a method for evaluating molecular orbital characteristics according to charge states of neutrality, anion and cation of a molecule, comprising the steps of: a) measuring the HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) is obtained by the method of i) to iii): i) After selecting two molecular orbital to compare the molecular orbital distribution, the MOD-Dscore value, which is the quantitative difference of the molecular orbital distribution characteristic, Calculating the molecular orbital distribution thereof by using a calculation method, ii) calculating a structural property through RDM (radially discrete mesh) calculation method for each molecular orbital, and then calculating the molecular orbital (Ii) obtaining a molecular orbital distribution according to a structural characteristic through RDM by matching with a molecular orbital distribution, and (iii) using a molecular orbital distribution according to a structural characteristic through the two RDMs obtained in the step ii) To obtain a value of MOD-Dscore (Molecular Orbital Distribution-Deviation Score) of Formula 2; B) plotting the MOD-Dscore values of the HOMO and LUMO of each of said neutral, anion and cation in 3D-coordinates; And c) comparing the MOD-Dscore values of neutral and anionic, anionic, and cationic, cationic, and neutral HOMO and LUMO, shown in 3D-coordinates, to quantitative analysis of molecular orbital distribution characteristics according to charge states And a quantitative comparative analysis system of molecular orbital distribution using the same.;