Literature DB >> 23061476

Tunneling lifetime of the ttc/VIp conformer of glycine in low-temperature matrices.

Gábor Bazsó1, Gábor Magyarfalvi, György Tarczay.   

Abstract

Conformer ttc/VIp of glycine and glycine-N,N,O-d(3) has been prepared in low-temperature Ar, Kr, Xe, and N(2) matrices by near-infrared (NIR) laser irradiation of the first OH stretching overtone of conformer ttt/Ip. Glycine (and glycine-N,N,O-d(3)) ttc/VIp was found to convert back to ttt/Ip in the dark by hydrogen-atom tunneling. The observed half-lives of ttc/VIp in Ar, Kr, and Xe matrices at 12 K were 4.4 ± 1 s (50.0 ± 1 h), 4.0 ± 1 s (48.0 ± 1 h), and 2.8 ± 1 s (99.3 ± 2 h), respectively. In correspondence with the observation for the cis-to-trans conversion of formic and acetic acid, the tunneling half-life of glycine ttc/VIp in a N(2) matrix is more than 3 orders of magnitude longer (6.69 × 10(3) and 1.38 × 10(4) s for two different sites) than in noble gas matrices due to complex formation with the host molecules. The present results are important to understand the lack of experimental observation of some computationally predicted conformers of glycine and other amino acids.

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Year:  2012        PMID: 23061476     DOI: 10.1021/jp3076436

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  4 in total

1.  Identification of Serine Conformers by Matrix-Isolation IR Spectroscopy Aided by Near-Infrared Laser-Induced Conformational Change, 2D Correlation Analysis, and Quantum Mechanical Anharmonic Computations.

Authors:  Eszter E Najbauer; Gábor Bazsó; Rui Apóstolo; Rui Fausto; Malgorzata Biczysko; Vincenzo Barone; György Tarczay
Journal:  J Phys Chem B       Date:  2015-08-05       Impact factor: 2.991

2.  On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum.

Authors:  Fabio Gabas; Riccardo Conte; Michele Ceotto
Journal:  J Chem Theory Comput       Date:  2017-05-26       Impact factor: 6.006

3.  Fully anharmonic IR and Raman spectra of medium-size molecular systems: accuracy and interpretation.

Authors:  Vincenzo Barone; Malgorzata Biczysko; Julien Bloino
Journal:  Phys Chem Chem Phys       Date:  2014-02-07       Impact factor: 3.676

4.  Accurate structure, thermodynamic and spectroscopic parameters from CC and CC/DFT schemes: the challenge of the conformational equilibrium in glycine.

Authors:  Vincenzo Barone; Malgorzata Biczysko; Julien Bloino; Cristina Puzzarini
Journal:  Phys Chem Chem Phys       Date:  2013-04-19       Impact factor: 3.676

  4 in total

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