Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17732
Title: Matrix-Isolation Infrared and Theoretical Studies of the Glycine Conformers
Authors: Stepanian, S.G. 
Reva, I.D. 
Radchenko, E.D. 
Rosado, M.T.S. 
Duarte, M.L.T.S. 
Fausto, R. 
Adamowicz*†, L. 
Issue Date: Jan-1998
Publisher: American Chemical Society
Serial title, monograph or event: J. Phys. Chem. A
Volume: 102
Abstract: The IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-temperature argon matrices have been measured, and for the first time the infrared spectral characteristics of the three most stable conformers have been determined and assigned. Correlated level ab initio and density functional theory (DFT) calculations of IR frequencies and intensities with extended basis sets were performed and their results were employed to separate the bands of the glycine conformers in the experimental spectra and to assist the assignment. The intramolecular interconversion, conformer III conformer I, which is observed in the matrices at temperatures higher than 13 K, was found to cause a significant decrease of the band intensities of conformer III in the spectra. This phenomenon was used to distinguish the vibrational bands of this conformer from the bands of the other conformers. The reliability of the Møller−Plesset second-order perturbation theory (MP2) method and the DFT method with the three-parameter density functional, Becke3LYP, in the prediction of the IR spectra of the nonionized glycine conformers was examined. We found that the DFT/Becke3LYP method with aug-cc-pVDZ basis set yields vibrational frequencies of the glycine conformers very similar to the MP2 results. Both DFT and MP2 results are in the excellent agreement with the experimental data
URI: http://hdl.handle.net/10316/17732
DOI: 10.1021/jp973397a
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
Journal of Physical Chemistry, 102 (1998) 1041.pdf185.36 kBAdobe PDFView/Open
Show full item record

WEB OF SCIENCETM
Citations

287
checked on Jun 25, 2019

Page view(s) 50

308
checked on Oct 14, 2019

Download(s)

76
checked on Oct 14, 2019

Google ScholarTM

Check

Altmetric

Dimensions


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