Perturbative perspectives on the chemical reaction prediction problem Conferences

abstract

• AbstractWhen a molecule is in the presence of a chemical reagent, the external potential and the number of electrons in the molecule change. This leads to perturbative perspectives on chemical reactivity, wherein the response of a molecule to various “model perturbations” of the external potential and number of electrons is used to predict its reactivity. The perturbative perspective allows one to treat indices associated with conceptual density functional theory in a unified way. Here we concentrate on the implications of the perturbative perspective in describing regioselectivity and certain global properties of molecules, specifically, their electrophilicity, nucleofugality, and electrofugality. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

authors

• Ayers, Paul
• Anderson, James SM
• Bartolotti, Libero J

status

• published 

publication date

• January 2005

has subject area

• 0306 Physical Chemistry (incl. Structural) (FoR)
• 0307 Theoretical and Computational Chemistry (FoR)
• Chemical Physics (Science Metrix)

published in

• International Journal of Quantum Chemistry  Journal

presented at event

• 10th International Conference on Applications of Density Functional Theory in Chemistry and Physics  Conference

keywords

• ABSOLUTE HARDNESS
• CONSERVATION
• Chemistry
• Chemistry, Physical
• DENSITY-FUNCTIONAL THEORY
• FRONTIER-ELECTRON THEORY
• Fukui function
• MODEL
• Mathematics
• Mathematics, Interdisciplinary Applications
• ORBITALS
• Physical Sciences
• Physics
• Physics, Atomic, Molecular & Chemical
• Quantum Science & Technology
• RESPONSES
• SELECTION-RULES
• SOFT ACIDS
• Science & Technology
• VARIATIONAL-PRINCIPLES
• chemical reactivity
• conceptual density functional theory
• leaving groups
• reactivity indicators

Digital Object Identifier (DOI)

• 10.1002/qua.20307

start page

• 520

end page

• 534

volume

• 101

issue

• 5