On the electrophilic character of molecules through its relation with electronegativity and chemical hardness

Int J Mol Sci. 2012;13(2):2160-75. doi: 10.3390/ijms13022160. Epub 2012 Feb 17.

Abstract

Electrophilicity is an intrinsic property of atoms and molecules. It probably originates logistically with the involvement in the physical process of electrostatics of soaked charge in electronic shells and the screened nuclear charge of atoms. Motivated by the existing view of conceptual density functional theory that similar to electronegativity and hardness equalization, there should be a physical process of equalization of electrophilicity during the chemical process of formation of hetero nuclear molecules, we have developed a new theoretical scheme and formula for evaluating the electrophilicity of hetero nuclear molecules. A comparative study with available bench marking reveals that the hypothesis of electrophilicity and equalization, and the present method of evaluating equalized electrophilicity, are scientifically promising.

Keywords: electronegativity; electronegativity equalization principle; electrophilicity equalization principle; electrophilicity index; hardness; hardness equalization principle.

MeSH terms

  • Computer Simulation
  • Hardness
  • Hydrophobic and Hydrophilic Interactions
  • Models, Chemical*
  • Molecular Structure*
  • Quantum Theory
  • Static Electricity*