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In order to interpret the experimental spectrum of phenylalanine measured in the gas phase at a temperature of 520 K, the vibrational spectra of three conformers of phenylalanine were calculated in the harmonic and anharmonic approximations. It was shown that the vibrational IR spectrum of phenylalanine in the gas phase is a superposition of the vibrational spectra of the conformers Phe1 (~50%), Phe2 (~35%), and Phe3 (~15%).
Galina N. Ten andNatalia E. Shcherbakova
"Determination of conformation composition of phenylalanine in gas phase", Proc. SPIE 11846, Saratov Fall Meeting 2020: Laser Physics, Photonic Technologies, and Molecular Modeling, 1184610 (4 May 2021); https://doi.org/10.1117/12.2589697
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Galina N. Ten, Natalia E. Shcherbakova, "Determination of conformation composition of phenylalanine in gas phase," Proc. SPIE 11846, Saratov Fall Meeting 2020: Laser Physics, Photonic Technologies, and Molecular Modeling, 1184610 (4 May 2021); https://doi.org/10.1117/12.2589697