Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F05%3A00013518" target="_blank" >RIV/60461373:22310/05:00013518 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects
Original language description
Energies of two series of branched hydrocarbon monosubstituted derivatives, 2-substituted 2-methylpropanes and 1-substituted bicyclo[2.2.2]octanes with 19 different substituents were calculated at the B3LYP/6-311+G(d,p) level and compared with the energies of straight-chain 1-substituted butanes. The comparison was carried out in terms of isodesmic homodesmotic reactions, in which the substituent is transferred from one hydrocarbon residue to another. The branched derivatives are mostly stabilized, in the extreme case by as much as 30 kJ mol-1 confirming that the additive rule used for estimating the enthalpies of formation is not valid for branched derivatives. The stabilization energies DE for the individual substituents X are not proportional to anyknown substituent parameters. In the qualitative respect, they are controlled by the first atom of the substituent - similarly as in the straight-chain isomers - but in the case of sterically demanding substituents they are perturbed by
Czech name
Interaction of Polar Group with a Bulky Hydrocarbon Residue : Polarizability and Steric Effects
Czech description
x

Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Publication year
2005
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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