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Nonlocal (pair site) reactivity from second-order static density response function: Gas- and solution-phase reactivity of the acetaldehyde enolate as a test case
Uppsala University.
Uppsala University.
Uppsala University.
Uppsala University.
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1999 (English)In: JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, Vol. 103, no 10, 1367-1375 p.Article in journal (Other scientific) Published
Abstract [en]

A nonlocal (pair site) reactivity scheme is developed and tested. The theory is cast in terms of the first-order Fukui response function f(r,r'), previously proposed by Fuentealba and Pan: [J. Chem. Phys. 1991, 94, 5559]. A change of variables is introduc

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 1999. Vol. 103, no 10, 1367-1375 p.
Keyword [en]
TRANSITION STRUCTURES; LOCAL HARDNESS; ALKYLATION; DIANION; MODEL; STEREOSELECTIVITY; PARAMETERS; SOFTNESS; ENERGIES; LITHIUM
Identifiers
URN: urn:nbn:se:uu:diva-67503OAI: oai:DiVA.org:uu-67503DiVA: diva2:95414
Note
Addresses: Contreras R, Univ Jaume 1, Dept Ciences Expt, Box 242, Castello 12080, Spain. Univ Jaume 1, Dept Ciences Expt, Castello 12080, Spain. Univ Valencia, Dept Quim Organ, E-46100 Valencia, Spain. Univ Uppsala, Dept Phys Chem, S-75121 Uppsala, SwedenAvailable from: 2008-10-17 Created: 2008-10-17 Last updated: 2011-01-14

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