Changes in Charge Distribution, Molecular Volume, Accessible Surface Area and Electronic Structure along the Reaction Coordinate for a Carbocationic Triple Shift Rearrangement of Relevance to Diterpene Biosynthesis

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F12%3A00380189" target="_blank" >RIV/67985858:_____/12:00380189 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/jp3047328" target="_blank" >http://dx.doi.org/10.1021/jp3047328</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/jp3047328" target="_blank" >10.1021/jp3047328</a>

Result language
angličtina
Original language name
Changes in Charge Distribution, Molecular Volume, Accessible Surface Area and Electronic Structure along the Reaction Coordinate for a Carbocationic Triple Shift Rearrangement of Relevance to Diterpene Biosynthesis
Original language description
The nature of the recently described triple shift rearrangement of a biologically relevant carbocation (computed in the absence of a surrounding enzyme) is characterized by examining the evolution of charge distribution, molecular volume, accessible surface area and multicenter bonding indices along its reaction coordinate. Implications for interaction of the rearranging carbocation with a terpene synthase active site are discussed.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Project
<a href="/en/project/GA203%2F09%2F0118" target="_blank" >GA203/09/0118: Modern theoretical tools for the analysis of chemical bonding</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2012
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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