Atom-Bond Electronegativity Equalization Method

Yang ZZ, Wang CS (1997) Atom-bond electronegativity equalization method. 1. Calculation of the charge distribution in large molecules. J Phys Chem A 101(35) 6315-6321... 

Wang CS, Li SM, Yang ZZ (1998) Calculation of molecular energies by atom-bond electronegativity equalization method. Theochem J Mol Struct 430, 191-199... 

Wang CS, Yang ZZ (1999) Atom-bond electronegativity equalization method. II. Lone-pair electron model. J Chem Phys 110(13) 6189-6197... 

Cong Y, Yang ZZ (2000) General atom-bond electronegativity equalization method and its application in prediction of charge distributions in polypeptide. Chem Phys Lett 316(3-4) 324-329... 

Yang ZZ, Wang CS (2003) Atom-bond electronegativity equalization method and its applications based on density functional theory. J Theor Comput Chem 2(2) 273-299... 

Yang ZZ, Wu Y, Zhao DX (2004) Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters. J Chem Phys 120(6) 2541-2557... 

The LIE method has also been used with continuum electrostatic methods. Nicolotti et al. (27) have published a nice report on this use of the LIE method for screening benzamidine inhibitors of thrombin. Another recent study used the atom-bond electronegativity equalization method on force field with the generalized Born (GB) continuum electrostatics approach to predict binding free energies of HIV-1 protease inhibitors (28). 

Z. Z. Yang and X. Li,/. Chem. Phys., 123(9), 94507 (2005). Molecular-Dynamics Simulations of Alkaline-Earth Metal Cations in Water by Atom-Bond Electronegativity Equalization Method Fused into Molecular Mechanics. 

There have been several studies in which certain properties of crystalline compounds have been calculated. These include charges on the atoms, acidity, basicity and reactivity of atoms and bonds. The approaches are based on absolute EN and local softness, primarily. The objectives are to estimate the strength of various bonds, reactivity of sites to electron donors and acceptors, and so on. It is to be hoped that such information can be useful in synthesis of complex substances and their stabiliy to various internal disproportionation changes. Both electronegativity equalization methods (EEM) and EHT calculations have been used. 

An example of quantum mechanical schemes is the oldest and most widely used Mulliken population analysis [1], which simply divides the part of the electron density localized between two atoms, the overlap population that identifies a bond, equally between the two atoms of a bond. Alternatively, empirical methods to allocate atomic charges to directly bonded atoms in a reasonable way use appropriate rules which combine the atomic electronegativities with experimental structural information on the bonds linking the atoms of interest. A widely used approach included in many programs is the Gasteiger-Hiickel scheme [1]. 

Quantumchemical methods have not been very successful in describing the properties rooted in the Density Functional theory. Early works typically concentrated on orbital electronegativities under the tyranny of the Sanderson electronegativity equalization principle [40-46]. An integral study resulting in electronegativity parameters for bonded atoms was made by Ponce [47]. 

---