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Electrostatic poten...
Electrostatic potential as a measure of gas phase carbocation stability
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Robbins, Adele M. (författare)
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Jin, Ping (författare)
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- Brinck, Tore (författare)
- KTH,Fysikalisk kemi
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Murray, Jane S. (författare)
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Politzer, Peter (författare)
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(creator_code:org_t)
- 2006
- 2006
- Engelska.
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Ingår i: International Journal of Quantum Chemistry. - : Wiley. - 0020-7608 .- 1097-461X. ; 106:14, s. 2904-2909
- 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
Ämnesord
Stäng
- Assessment of the relative stabilities of carbocations is important for interpreting reaction mechanisms as well as in organic synthesis. A common approach is in terms of hydride affinities; however these depend on a second system, a neutral molecule, as well as the ion. In the present work, we propose a measure of gas phase carbocation stability that is dependent solely on the properties of the ion: the magnitude of the most positive surface electrostatic potential associated with the carbon framework. This quantity, labeled V-S,V-max, reflects a key factor, the extent to which the positive charge has been delocalized. We have computed V-S,V-max for 28 carbocations, and we show that the overall trends predicted are physically meaningful in terms of experimental observations. Mulliken atomic charges are not satisfactory for this purpose.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- carbocations
- carbenium ions
- relative stabilities
- electrostatic potentials
- atoms
- ion
- trinitromethanide
- stabilization
- heterolysis
- molecules
- cations
- salts
- c3h3
- bond
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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