The nature of chemical bonding in nitramide View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2011-11

AUTHORS

I. V. Ananyev, Yu. V. Nelyubina, A. A. Korlyukov, P. Yu. Barzilovich, M. Yu. Antipin, S. M. Aldoshin, K. A. Lyssenko

ABSTRACT

The spatial and electronic structure studies of nitramide NH2NO2 suggest that the change in its molecular geometry upon transition from the gas phase to the condensed state is caused by an increase in the contribution of conjugation between functional groups. According to the analysis of the Bader atomic charges, the effects of such conjugation are to a considerable extent governed by intramolecular charge transfer from the amino to the nitro group. From estimation of the contribution of conjugation to the charge transfer it follows that conjugation remains in the isolated molecule. The influence of hydrogen bonding on the increase in the contribution of conjugation and the corresponding charge redistribution in the molecule was considered. Despite the presence of conjugation between functional groups, the planar configuration of the molecule in the crystal is not realized and the crystallographic twofold axis corresponds to superposition of two molecular configurations with Cs symmetry. More... »

PAGES

2161-2174

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s11172-011-0334-1

DOI

http://dx.doi.org/10.1007/s11172-011-0334-1

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1003481437


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