A Reactivity of CON-NO2 Bonds in Nitramides: A Bond Disproportionation Approach

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216275%3A25310%2F09%3A00008588" target="_blank" >RIV/00216275:25310/09:00008588 - 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
A Reactivity of CON-NO2 Bonds in Nitramides: A Bond Disproportionation Approach
Original language description
The N-O2 bond fission in nitramides is mostly characterized by homolytic bond dissociation energy BDE(N-NO2). Recently the alternative method was suggested ? the bond disproportionation approach which describes the bond fission as an isodesmic reaction.This type of virtual symmetrical chemical equilibria inherently cancels the electron correlation effects accompanying the theoretical calculations of homolytic bond dissociation energies.The BDE energies correlate more tightly with detonation velocitiesD of nitramides studied but DISP energies fit more precisely the relationships with heats of detonation Qdet and electronic charges Q(NO2). The analysis of the relationships for DISP(N-NO2) leads to finding that the resulting correlations with D2 and Qdet somewhat remind analogous relationships between the rate and Hammett constants (detonation is taken as a zero order reaction in this case).
Czech name
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Czech description
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Publication year
2009
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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