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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
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- Contreras, R (author)
- Uppsala universitet
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- Domingo, LR (author)
- Uppsala universitet
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- Andres, J (author)
- Uppsala universitet
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- AMER CHEMICAL SOC, 1999
- 1999
- English.
- In: JOURNAL OF PHYSICAL CHEMISTRY A. - : AMER CHEMICAL SOC. - 1089-5639. ; 103:10, s. 1367-1375
- Journal article (other academic/artistic)
Abstract
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- 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
Keyword
- TRANSITION STRUCTURES; LOCAL HARDNESS; ALKYLATION; DIANION; MODEL; STEREOSELECTIVITY; PARAMETERS; SOFTNESS; ENERGIES; LITHIUM
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- vet (subject category)
- art (subject category)
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- Contreras, R
- Domingo, LR
- Andres, J
- Perez, P
- Tapia, O
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- Uppsala University
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