On the Electrophilic Character of Molecules Through Its Relation with Electronegativity and Chemical Hardness

被引:35
作者
Islam, Nazmul [1 ]
Ghosh, Dulal C. [1 ]
机构
[1] Univ Kalyani, Dept Chem, Kalyani 741235, W Bengal, India
来源
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES | 2012年 / 13卷 / 02期
关键词
electronegativity; hardness; electrophilicity index; electronegativity equalization principle; hardness equalization principle; electrophilicity equalization principle; DENSITY-FUNCTIONAL THEORY; GEOMETRIC MEAN PRINCIPLE; EQUALIZATION PRINCIPLE; ABSOLUTE ELECTRONEGATIVITY; INDEX; REACTIVITY; SCALE; NUCLEOPHILICITY; ATOMS; PERSPECTIVES;
D O I
10.3390/ijms13022160
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
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.
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页码:2160 / 2175
页数:16
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