Sökning: L773:0022 3263 OR L773:1520 6904
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RELATIONSHIPS BETWE...
RELATIONSHIPS BETWEEN THE AQUEOUS ACIDITIES OF SOME CARBON, OXYGEN, AND NITROGEN ACIDS AND THE CALCULATED SURFACE LOCAL IONIZATION ENERGIES OF THEIR CONJUGATE BASES
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- BRINCK, T (författare)
- University of New Orleans
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MURRAY, JS (författare)
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POLITZER, P (författare)
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(creator_code:org_t)
- 2002-05-01
- 1991
- Engelska.
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Ingår i: Journal of Organic Chemistry. - UNIV NEW ORLEANS,DEPT CHEM,NEW ORLEANS,LA 70148. : AMER CHEMICAL SOC. - 0022-3263 .- 1520-6904. ; 56:17, s. 5012-5015
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- Average local ionization energies (IBAR(r)) have been computed on the molecular surfaces of the conjugate bases for four different groups of carbon and oxygen acids using an ab initio self-consistent-field molecular orbital approach. The lowest surface IBAR(r) (IBAR(S,min)) are generally found on the atom from which the proton has been abstracted. Good linear relationships between aqueous acidities and IBAR(S,min) are found for the different groups. A single linear relationship between pK(a) and IBAR(S,min) that includes the four groups and three additional nitrogen acids also exists; the correlation coefficient is 0.97. This provides a means for predicting the pK(a)'s of a large variety of carbon, oxygen, and nitrogen acids.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
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