Ab initio calculations and qualitative valence bond considerations for H2N-NO2 (nitramide) and H2N-NO (nitrosamine)

Authors
Geith, J Klapotke, TM Harcourt, RD Wolynec, PP
Citation
J. Geith et al., Ab initio calculations and qualitative valence bond considerations for H2N-NO2 (nitramide) and H2N-NO (nitrosamine), Z NATURFO B, 56(7), 2001, pp. 571-575
Citations number
47
Categorie Soggetti
Chemistry
Journal title
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES
ISSN journal
09320776 → ACNP
Volume
56
Issue
7
Year of publication
2001
Pages
571 - 575
Database
ISI
SICI code
0932-0776(200107)56:7<571:AICAQV>2.0.ZU;2-M
Abstract
The structures, energies and vibrational frequencies of H2N-NO2 and H2N-NO have been calculated at HF, MP2(FC), MP2(FULL) and CISD levels of theory us ing a polarized triple-zeta 6-311+G(d,p) basis augmented with a diffuse fun ction. In addition, the structures and energies were also computed at the Q CISD(T)/6-311+G(d,p) level of theory. The structure and bonding in H2N-NO2 and H2N-NO is discussed on the basis of a Natural Bond Orbital Analysis (NB O analysis) and in addition based on qualitative valence bond (VB) consider ations.