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Conformational behavior of the simplest dipeptide: Formylglycine. Quantum chemical and matrix isolation FTIR study by Maria Wierzejewska; Adriana Olbert-Majkut is a Physics and Astronomy article available to read on EtoBox.

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The conformational landscape of the simplest dipeptide formylglycine (FG) and its vibrational spectra were studied by B3LYP and MP2 methods and matrix isolation FTIR spectroscopy. Sixteen minima have been found on the potential energy surface. The most stable conformer is characterized by the planar structure, a stretched backbone and a cis COOH group. The calculated gas phase abundance at 333 K for two most stable FG1c and FG4a equals ca. 88% and 8%, and the remaining conformers have a negligible population. The presented FTIR results allow unequivocal identification and characterization of FG1c in nitrogen and argon matrices while other species are not experimentally observed.

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Author

Maria Wierzejewska; Adriana Olbert-Majkut

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2009

Language

EN

Field

Physics and Astronomy (Physical Sciences)