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A new radial dependent electrostatic algorithm for the evaluation of the electrophilicity indices of the atoms
Author(s) -
Islam Nazmul,
Ghosh Dulal C.
Publication year - 2010
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22861
Subject(s) - electrophile , algorithm , computational chemistry , electrostatics , electrostatic interaction , atomic physics , chemistry , computer science , chemical physics , physics , statistical physics , organic chemistry , catalysis
Relying on the ansatz of electrophilicity index of Parr et al., we have derived a new algorithm of evaluating global electrophilicity index of atoms as ω = a (14.4/ r ) + b (in eV), where r is the absolute or most probable radii of atoms in angstrom, and “ a ” and “ b ” are the constants. In deriving the radial dependent electrostatic formula of atomic global electrophilicity index, we have relied on the commonality in the basic philosophy of the origin and the operational significance of these two fundamental descriptors‐the electronegativity and the hardness of atoms in physics and chemistry. The formula is invoked to evaluate the global electrophilicity indices of atoms of 103 elements of the periodic table. The evaluated new set of global electrophilicity indices of atoms is found to satisfy the sine qua non of a reasonable scale of electrophilicity indices of atoms by exhibiting perfect periodicity of periods and groups. The periodicity of the global electrophilicity indices of atoms is straightforward in the derive formula of evaluation of electrophilicity indices of atoms. The results of the present calculation also have strong correlation with the result of Noorizadeh and Shakerzadeh and those of Parr et al. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011