Ab initio calculations of the open-chain N-6 diazide molecule

Authors
Klapotke, TM
Citation
Tm. Klapotke, Ab initio calculations of the open-chain N-6 diazide molecule, J MOL ST-TH, 499, 2000, pp. 99-104
Citations number
43
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
499
Year of publication
2000
Pages
99 - 104
Database
ISI
SICI code
0166-1280(20000317)499:<99:AICOTO>2.0.ZU;2-E
Abstract
The HF, MP2 and CCD structures, energies and vibrational frequencies have b een calculated for the open-chain N-6 diazide molecule. At an levels of the ory applied the open-chain structure of N-6 with C-2 symmetry was found to represent a true minimum (NIMAG = 0). The structure and bonding in the diaz ide molecule is discussed on the basis of a Natural Bond Orbital Analysis ( NBO analysis) based on qualitative valence bond (VB) considerations. (C) 20 00 Elsevier Science B.V. All rights reserved.