Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F04%3A00011339" target="_blank" >RIV/60461373:22310/04:00011339 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/04:00100789
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules
Original language description
The well-known principle of vector addition of bond moments, used as standard approximation when interpreting and predicting the experimental dipole moments, has been now checked on the calculated moments of isolated molecules with the accuracy not attainable by measurements in solution. Chloro derivatives of adamantane 1a#3a and 1,4-derivatives of bicyclo[2.2.2]octane 4#16 were used as model compounds: their dipole moments were calculated at the levels B3LYP/6-311+G(d,p) and B3LYP/AUG-cc-pVTZ//B3LYP/6-311+G(d,p). In the case of two collinear dipoles, the resulting dipole moments were always slightly greater than the additive values but the additive approximation would be sufficient for practical purposes. The small difference can be explained by mutual induction of the two dipoles and can be roughly estimated by simple electrostatic calculation in spite of several uncertain parameters. The same applies to the adamantane derivatives 2a and 3a, in agreement with previous experiments in
Czech name
Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules
Czech description
Prediction of molecular dipole moments from bond moments: testing of the method by DFT calculations on isolated molecules

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/LN00A032" target="_blank" >LN00A032: Structure and dynamics of complex molecular systems and biomolecules</a><br>
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year
2004
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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