Journal of Physical Chemistry A, Vol.102, No.24, 4623-4629, 1998
Conformational behavior of alpha-alanine. Matrix-isolation infrared and theoretical DFT and ab initio study
Two conformers of the nonionized alpha-alanine and its isotopomer N,N,O-d(3)-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 alpha-alanine conformers, I and IIa, We found that the DFT/B3LYP/aug-cc-pVDZ method yields vibrational frequencies of the alpha-alanine conformers in excellent agreement with the experimental data.
Keywords:CORRELATED MOLECULAR CALCULATIONS;GAUSSIAN-BASIS SETS;ELECTRON-DIFFRACTION;POTENTIAL-ENERGY;GASEOUS GLYCINE;CONFORMERS;HYDROGEN;BOND