The isomers and energetics of the nitrosamines F2N2O, H2N2O: a computational and conceptual study

Authors
Crawford, MJ Klapotke, TM Liebman, JF
Citation
Mj. Crawford et al., The isomers and energetics of the nitrosamines F2N2O, H2N2O: a computational and conceptual study, J FLUORINE, 102(1-2), 2000, pp. 119-124
Citations number
23
Categorie Soggetti
Inorganic & Nuclear Chemistry
Journal title
JOURNAL OF FLUORINE CHEMISTRY
ISSN journal
00221139 → ACNP
Volume
102
Issue
1-2
Year of publication
2000
Pages
119 - 124
Database
ISI
SICI code
0022-1139(200003)102:1-2<119:TIAEOT>2.0.ZU;2-D
Abstract
The structure and energetics of several isomers of the nitrosamines have be en 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 t he H2N2O and F2N2O species results in the observation of both species posse ssing the same lowest energy isomer, i.e. the isomer with F2NNO connectivit y with C-1 symmetry. (C) 2000 Elsevier Science S.A. All rights reserved.