Local molecular properties and their use in predicting reactivity

Ehresmann B, Martin B, Horn A, Clark T (2003)

Publication Status: Published

Publication Type: Journal article

Publication year: 2003

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Publisher: Springer Verlag (Germany)

Book Volume: 9

Pages Range: 342-347

Journal Issue: 5

DOI: 10.1007/s00894-003-0153-x

Abstract

Expressions for the local electron affinity, electronegativity and hardness are derived in analogy to the local ionization energy introduced by Sjoberg, Murray and Politzer. The local polarizability is also defined based on an additive atomic orbital polarizability model that uses Rivail's variational technique. The characteristics of these local properties at molecular surfaces and their relevance to electrophilic aromatic substitution, to S(N)2 reactivity and to the nucleophilicity of enolate ions are discussed.

Authors with CRIS profile

Anselm Horn Professur für Bioinformatik Timothy Clark Computer-Chemie-Centrum (CCC)

How to cite

APA:

Ehresmann, B., Martin, B., Horn, A., & Clark, T. (2003). Local molecular properties and their use in predicting reactivity. Journal of Molecular Modeling, 9(5), 342-347. https://doi.org/10.1007/s00894-003-0153-x

MLA:

Ehresmann, Bernd, et al. "Local molecular properties and their use in predicting reactivity." Journal of Molecular Modeling 9.5 (2003): 342-347.

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