Protonation of Alkylpyridines: Polarizability and Steric Effects in the Base and in the Cation.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F01%3A54010243" target="_blank" >RIV/61388955:_____/01:54010243 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Protonation of Alkylpyridines: Polarizability and Steric Effects in the Base and in the Cation.
Original language description
The energies of alkyl-substituted pyridines in the 2-,3-,4- and 2,6-positions, of their protonated forms and of reference derivatives of benzene were calculated at the RHF/6-31G and B3LYP-31G levels. The results were processed by isodesmic reactions, expressing the substituent effect separately for the base molecules, their protonated forms and for the gas-phase basicity. In water solution, all effects are attenuated and steric inhibition of solvation appears, particularly with2,6-di-tert-butylpyridine.
Czech name
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Czech description
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Classification
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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Result continuities
Project
<a href="/en/project/GA203%2F99%2F1454" target="_blank" >GA203/99/1454: Thermodynamics of substituent effects in water solution</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2001
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Physical Organic Chemistry
ISSN
0894-3230
e-ISSN
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Volume of the periodical
14
Issue of the periodical within the volume
N/A
Country of publishing house
GB - UNITED KINGDOM
Number of pages
7
Pages from-to
752-758
UT code for WoS article
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EID of the result in the Scopus database
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