Conformational behavior of α-alanine. Matrix-isolation infrared and theoretical DFT and ab initio study

S. G. Stepanian, I. D. Reva, E. D. Radchenko, L. Adamowicz

Research output: Contribution to journalArticle

168 Scopus citations

Abstract

Two conformers of the nonionized α-alanine and its isotopomer N,N,O-d3-alanine have been observed in low-temperature Ar matrixes. Their infrared spectra have been analyzed and assigned using DFT/B3LYP/ aug-cc-pVDZ and MP2/aug-cc-pVDZ geometry and frequency theoretical calculations. Two different intramolecular H-bonds, bifurcated NH2⋯O=C and N⋯H-O, were found in the observed α-alanine conformers, I and IIa. We found that the DFT/B3LYP/aug-cc-pVDZ method yields vibrational frequencies of the α-alanine conformers in excellent agreement with the experimental data.

Original languageEnglish (US)
Pages (from-to)4623-4629
Number of pages7
JournalJournal of Physical Chemistry A
Volume102
Issue number24
DOIs
StatePublished - Jun 11 1998

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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