Protonated nitro group: structure, energy and conjugation

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F05%3A00013519" target="_blank" >RIV/60461373:22310/05:00013519 - isvavai.cz</a>
Alternative codes found
RIV/61388963:_____/05:00021125
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Protonated nitro group: structure, energy and conjugation
Original language description
Structure of protonated nitro compounds was investigated by calculations at the levels MP2(FC)/6-311++G(2d,2p)//MP2(FC)/6-311++G(2d,2p)(nitromethane and reference compounds) or B3LYP/6-311+G(d,p)//B3LYP/6-311+G(d,p)(nitrobenzene and its 18 meta- and para-substituted derivatives). The group NO2H+ reveals many similarities with the isoelectronic group CO2H as the preferred conformation, conformational equilibrium, and stabilization by interaction (resonance) within the group quantified by means of isodesmic reactions. However, there is a difference in the interaction with donor groups (for instance in 4-nitroaniline) that is much stronger with NO2H+ than with CO2H. This interaction may be called resonance and may be described by standard resonance formulas, but these formulas predict only partially the geometry and cannot explain the great interaction energy.
Czech name
Protonated nitro group: structure, energy and conjugation
Czech description
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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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