Interaction of two groups in a molecule through a double bond: concept of the pi-inductive effect
Result description
Effect of a group on an isolated pi-electron system was evaluated in terms of energy and of the electron density. Energies were calculated on three model molecules: 1,4-disubstituted bicyclo[2.2.2]-2-octenes, 1,4-disubstituted bicyclo[2.2.2]-2,5,7-octatrienes 1,4-disubstituted (E)-2-butenes. Interaction is always strengthened by the presence of double bonds but the effect is rather weak
Keywords
The result's identifiers
Result code in IS VaVaI
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Interaction of two groups in a molecule through a double bond: concept of the pi-inductive effect
Original language description
Effect of a group on an isolated pi-electron system was evaluated in terms of energy and of the electron density. Energies were calculated on three model molecules: 1,4-disubstituted bicyclo[2.2.2]-2-octenes, 1,4-disubstituted bicyclo[2.2.2]-2,5,7-octatrienes 1,4-disubstituted (E)-2-butenes. Interaction is always strengthened by the presence of double bonds but the effect is rather weak
Czech name
Interakce dvou skupin v molekule skrze dvojnou vazbu: koncepce pi-induktivního efektu
Czech description
Efekt dané skupiny na izolovaný pi-elektronový systém byl vyhodnocen podle energie a podle elektronové hustoty. Energie byly vypočteny na třech modelových molekulách: 1,4-disubstituovaných bicyklo[2.2.2]-2-oktenech, 1,4-disubstituovaných bicyklo[2.2.2]-2,5,7-oktatrienech a 1,4-disubstituovaných (E)-2-butenech. Interakce je ve všech případech zesílena přítomností dvojné vazby, ale efekt je dosti slabý
Classification
Type
Jx - 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
LN00A032: Structure and dynamics of complex molecular systems and biomolecules
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2004
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 Molecular Structure (Theochem)
ISSN
0166-1280
e-ISSN
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Volume of the periodical
682
Issue of the periodical within the volume
-
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
7
Pages from-to
171-177
UT code for WoS article
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EID of the result in the Scopus database
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Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CF - Physical chemistry and theoretical chemistry
Year of implementation
2004