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Substituent effects on chemical hardness (1994)

Kneisler, John ; Zhou, Zhongxiang

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 49 (1994), S. 309-320

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: It is shown that for a number of molecules there exists a Hammett-like equation for the chemical hardness or the HOMO-LUMO energy gap. Substituent effects can be factored out of the molecular hardness. Preliminary results show that a hardness substituent constant, similar to the Hammett σ-constant, can be defined and determined for each substituent. © 1994 John Wiley & Sons, Inc.

Additional Material: 5 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560490319

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