Theoretical enthalpies of formation and structural characterisation of halogenated nitromethanes and isomeric halomethyl nitrites

 
This item is provided by the institution :
University of Ioannina
Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share



2012 (EN)
Theoretical enthalpies of formation and structural characterisation of halogenated nitromethanes and isomeric halomethyl nitrites (EN)

Agnie M. Kosmas (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Agnie M. Kosmas (EN)

The structural, energetic, and thermochemical properties of a number of halogenated nitromethanes, CH n X3β�’n NO2, and the isomeric nitrites, CH n X3β�’n ONO, are investigated, using theoretical ab initio and density functional theory (DFT) electronic structure methods. Analysis of the results and comparison with the maternal species, nitromethane, CH3NO2, and methyl nitrite, CH3ONO, reveal strong dependence of the molecular properties on the halogen induction effect. Opposite trends are obtained in the C"”N and C"”O bond dissociation energies (BDE) upon halogenation and higher stabilities are calculated for the trans-nitrite isomers, in contrast with the plain alkyl families where the nitroalkanes are the most stable species. Formation enthalpies, Ξ”H f β„΄ , at 298 K are calculated for all halogenated isomers. (EN)

halogenated methyl nitrates (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Chemical Papers (EN)

English

2012


SP Versita (EN)



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)