Title of article
The isomers and energetics of the nitrosamines F2N2O, H2N2O: a computational and conceptual study
Author/Authors
Crawford، نويسنده , , Margaret-Jane and Klapِtke، نويسنده , , Thomas M. and Liebman، نويسنده , , Joel F.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2000
Pages
6
From page
119
To page
124
Abstract
The structure and energetics of several isomers of the nitrosamines have been investigated using quantum-chemical calculations (PM3/VSTO-3G*, HF/6-31+G** and MP 2/6-31+G**). A comparison of the structure and stabilities of the H2N2O and F2N2O species results in the observation of both species possessing the same lowest energy isomer, i.e. the isomer with F2NNO connectivity with C1 symmetry.
Keywords
Difluoronitrosamine , quantum-chemical calculations , Nitrosamines , isomers
Journal title
Journal of Fluorine Chemistry
Serial Year
2000
Journal title
Journal of Fluorine Chemistry
Record number
1603676
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