Atom - Bond Electronegativity Equalization Method ¦Ò¦Ð Model Of Theoretical Research And Applications

The development of accurate, computationally tractable methods to investigate the intrinsic relationship between structures and properties of large molecules is a challenging research area in modem theoretical chemistry. The concept of electronegativity equalization under the framework of density functional theory provides a promising method to tackle this problem. On the basis of electronegativity equalization principle and ABEEMG7t basis equations, we determined a set of parameters of atoms and bonds through a regression and least-square optimization procedure, and furthermore, the chemical information reflected by these parameters were discussed. The results show that parameters of ABEEMGit model are reasonable. By employing global softness obtained from this scheme, we explore the relationship between structure and biological activity of medical molecules. According to the maximum hardness principle, the results can be used to explain the regioselectivity of Diels桝lder reaction successfully.