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

Eszter E. Najbauer, Gábor Bazsó, Rui Apóstolo, Rui Fausto, Malgorzata Biczysko, Vincenzo Barone, G. Tarczay

Research output: Contribution to journalArticle

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Abstract

The conformers of α-serine were investigated by matrix-isolation IR spectroscopy combined with NIR laser irradiation. This method, aided by 2D correlation analysis, enabled unambiguously grouping the spectral lines to individual conformers. On the basis of comparison of at least nine experimentally observed vibrational transitions of each conformer with empirically scaled (SQM) and anharmonic (GVPT2) computed IR spectra, six conformers were identified. In addition, the presence of at least one more conformer in Ar matrix was proved, and a short-lived conformer with a half-life of (3.7 ± 0.5) × 103 s in N2 matrix was generated by NIR irradiation. The analysis of the NIR laser-induced conversions revealed that the excitation of the stretching overtone of both the side chain and the carboxylic OH groups can effectively promote conformational changes, but remarkably different paths were observed for the two kinds of excitations.

Original languageEnglish
Pages (from-to)10496-10510
Number of pages15
JournalJournal of Physical Chemistry B
Volume119
Issue number33
DOIs
Publication statusPublished - Aug 20 2015

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Infrared lasers
infrared lasers
Serine
Infrared spectroscopy
isolation
matrices
spectroscopy
irradiation
Laser beam effects
half life
Stretching
excitation
lasers
line spectra
Irradiation
harmonics
Lasers

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Surfaces, Coatings and Films

Cite this

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. / Najbauer, Eszter E.; Bazsó, Gábor; Apóstolo, Rui; Fausto, Rui; Biczysko, Malgorzata; Barone, Vincenzo; Tarczay, G.

In: Journal of Physical Chemistry B, Vol. 119, No. 33, 20.08.2015, p. 10496-10510.

Research output: Contribution to journalArticle

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