Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10673
Title: Low-Temperature FTIR Spectroscopic and Theoretical Study on an Energetic Nitroimine: Dinitroammeline (DNAM)
Authors: Simões, P. N. 
Reva, I. 
Pedroso, L. M. 
Fausto, R. 
Portugal, A. A. 
Issue Date: 17-Apr-2008
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 112:15 (2008) 3432-3443
Abstract: This paper presents an overview of recent progress in spectroscopic studies of the energetic nitroimine 4,6-bis(nitroimino)-1,3,5-triazinan-2-one (DNAM), based on experimental and theoretical data. The following topics are considered: variable temperature FTIR spectroscopy (4000−400 cm-1) applied to the study of natural and isotopically substituted (deuterated) samples aiming to obtain a successful vibrational assignment of the spectra and to investigate H-bonding interactions; extensive theoretical work based on accurate quantum chemical calculations (ab initio MP2 and DFT/B3LYP; harmonic and anharmonic vibrational calculations) to model and help interpreting the experimental findings, as well as to provide fundamental data on this simple prototype nitroimine that can be used as a starting point to the study of more complex related compounds. This work allowed us to reveal detailed features of the IR spectrum of the title compound, presenting, for the first time, plausible assignments.
URI: http://hdl.handle.net/10316/10673
ISSN: 1089-5639
DOI: 10.1021/jp711153g
Rights: openAccess
Appears in Collections:FCTUC Eng.Química - Artigos em Revistas Internacionais
FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
Low-Temperature FTIR Spectroscopic and Theoretical Study on an Energetic Nitroimine.pdf347.86 kBAdobe PDFView/Open
Show full item record

Page view(s)

181
checked on Oct 21, 2019

Download(s)

69
checked on Oct 21, 2019

Google ScholarTM

Check

Altmetric

Dimensions


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.