Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17775
Title: Vibrational spectra and structure of 1-phenyltetrazole and 5-chloro-1-phenyltetrazole: A combined study by low temperature matrix isolation and solid state FTIR spectroscopy and DFT calculations
Authors: Bugalho, Susana C. S. 
Lapinski, Leszek 
Cristiano, M. Lurdes S. 
Frija, Luís M. T. 
Fausto, Rui 
Issue Date: 2-Nov-2002
Publisher: Elsevier Science
Serial title, monograph or event: Vibrational Spectroscopy
Volume: 30
Abstract: Infrared spectra of 1-phenyltetrazole (C7N4H6) and 5-chloro-1-phenyltetrazole (C7N4H5Cl) isolated in argon matrixes (T=8 K) and in the solid state (at room temperature) were studied. DFT(B3LYP)/6-31G* calculations predict the minimum energy conformation of 1-phenyltetrazole as being non-planar, with the two rings (phenyl and tetrazole) twisted by 29°. For 5-chloro-1-phenyltetrazole, the optimized dihedral angle between the two rings is larger (48°). The theoretically calculated IR spectra of both compounds fit well the spectra observed experimentally. This allowed a reliable assignment of observed IR absorption bands.
URI: http://hdl.handle.net/10316/17775
DOI: 10.1016/S0924-2031(02)00028-0
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
Vibrational Spectroscopy, 30 (2002) 213.pdf217.63 kBAdobe PDFView/Open
Show full item record

SCOPUSTM   
Citations

20
checked on Feb 18, 2020

WEB OF SCIENCETM
Citations 5

24
checked on Nov 2, 2021

Page view(s)

321
checked on Nov 25, 2021

Download(s)

154
checked on Nov 25, 2021

Google ScholarTM

Check

Altmetric

Altmetric


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