Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5090
Title: Infrared spectra of pyrazine, pyrimidine and pyridazine in solid argon
Authors: Breda, S. 
Reva, I. D. 
Lapinski, L. 
Nowak, M. J. 
Fausto, R. 
Keywords: Pyridazine; Pyrimidine; Pyrazine; Matrix isolation; IR spectroscopy; Photolysis
Issue Date: 2006
Citation: Journal of Molecular Structure. 786:2-3 (2006) 193-206
Abstract: The vibrational spectra of monomeric diazines (pyrazine, pyrimidine and pyridazine) isolated in solid argon and of the neat crystalline phase of these compounds, at 10 K, are reported and discussed. Full assignment of the spectra is presented, providing evidence that the assignments of several bands previously undertaken for the compounds under other experimental conditions (e.g., gas phase, neat liquid or solution) shall be reconsidered. The interpretation of the experimental data is supported by extensive DFT calculations performed with the B3LYP functional and the 6-311++G(d,p) basis set and by comparison with the anharmonic vibrational calculations reported by Boese and Martin [J.Phys.Chem. A, 108 (2004) 3085] and Berezin et al. [Russian J.Phys.Chem., 79 (2005) 425; Opt.Spectrosc., 97 (2004) 201]. Spectra/structure correlations were extracted from the data, enabling to conclude that, while the [pi]-electron systems in both pyrazine and pyrimidine rings are strongly delocalized over all heavy-atoms, in pyridazine the canonical form with one CC and two CN double bonds strongly predominates. Finally, the UV-induced photoisomerization of matrix isolated monomeric pyrazine to pyrimidine is reported.
URI: http://hdl.handle.net/10316/5090
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
filef779b2b233e1427cb64213a44f2b42c6.pdf315.76 kBAdobe PDFView/Open
Show full item record

Page view(s)

127
checked on Oct 15, 2019

Download(s)

80
checked on Oct 15, 2019

Google ScholarTM

Check


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