Estimation of the rotamerization constants of different conformations of N-acetylalanine: A theoretical and matrix-isolation FT-IR study

► The conformational behavior of N-acetylalanine has been investigated by the DFT and MP2 methodology. ► The 3 most stable conformations were detected in the IR spectrum of an argon matrix. ► The rotamerization constants of the equilibria NAA1 ⇌ NAA2 and NAA1 ⇌ NAA3 were estimated by the intensities of particular separately observed bands.