Perturbed reactivity descriptors: the chemical hardness

被引：0
作者：
Ramón Alain Miranda-Quintana
机构：
[1] University of Havana,Department of Chemical Physics, Faculty of Chemistry
[2] McMaster University,Department of Chemistry and Chemical Biology
来源：
Theoretical Chemistry Accounts | 2017年 / 136卷
关键词：
Conceptual density functional theory; Chemical potential; Chemical hardness; Environment perturbations;
D O I：
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摘要：
A simple framework to study the effects of (small) external perturbations on conceptual density functional theory descriptors is discussed. Based on this, the general expressions recently presented for the perturbed chemical potential are revisited. Additionally, new formulas that take into account the effect of the molecular environment on the chemical hardness are derived. Some consequences of this framework are analyzed in the context of several magnitudes that characterize charge transfer reactions. It is expected that the resulting formulas provide more accurate results when the unperturbed chemical potentials and chemical hardnesses of the reagents are not significantly different between them.
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  • [1] Ayers PW(2005)Perturbative perspectives on the chemical reaction prediction problem Int J Quantum Chem 101 520-534
  • [2] Anderson JSM(1999)Chemical reactivity indexes in density functional theory J Comput Chem 20 129-154
  • [3] Bartolotti LJ(2003)Conceptual density functional theory Chem Rev 103 1793-1873
  • [4] Chermette H(2000)Variational principles for describing chemical reactions: the Fukui function and chemical hardness revisited J Am Chem Soc 122 2010-2018
  • [5] Geerlings P(2001)Variational principles for describing chemical reactions. Reactivity indices based on the external potential J Am Chem Soc 123 2007-2017
  • [6] De Proft F(1978)Electronegativity: the density functional viewpoint J Chem Phys 68 3801-3807
  • [7] Langenaeker W(1983)Absolute hardness: companion parameter to absolute electronegativity J Am Chem Soc 105 7512-7516
  • [8] Ayers PW(1984)Density functional approach to the frontier-electron theory of chemical reactivity J Am Chem Soc 106 4049-4050
  • [9] Parr RG(1968)Chemical reactivity and the concept of charge and frontier-controlled reactions J Am Chem Soc 90 223-234
  • [10] Ayers PW(2006)Elucidating the hard/soft acid/base principle: a perspective based on half-reactions J Chem Phys 124 194107-190
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