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Structures and Energetics of Protonated Clusters of Methylamine With Phenylalanine Analogs, Characterized by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations

Structures and Energetics of Protonated Clusters of Methylamine With Phenylalanine Analogs, Characterized by Infrared Multiple Photon Dissociation Spectroscopy and Electronic Structure Calculations

Elizabeth Kleisath, Rick A Marta, Sabrina Martens, Jon Martens, Terry McMahon

J Phys Chem A. 2015 Jun 25;119(25):6689-702.

PMID: 25996562

Abstract:

Gas-phase clusters of protonated methylamine and phenylalanine (Phe) derivatives have been studied using infrared multiple photon dissociation (IRMPD) spectroscopy in combination with electronic structure calculations at the MP2/aug-cc-pVTZ//B3LYP/6-311+G(d,p) level of theory. Experiments were performed on several Phe derivatives including 4-chloro-l-phenylalanine (4Chloro-Phe), 4-nitro-l-phenylalanine (4Nitro-Phe), 3-cyano-l-phenylalanine (3Cyano-Phe), and 3-trifluoromethyl-l-phenylalanine (3CF3-Phe). Through comparisons between experimental IRMPD spectra and stimulated spectra obtained by electronic structure calculations, charge-solvated structures were found to be prevalent in both 4Chloro-Phe and 4Nitro-Phe, whereas 3Cyano-Phe favored zwitterionic structures and 3-CF3-Phe likely have both zwitterionic and charge-solvated structures present.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP14173398	4-Chloro-L-phenylalanine		14173-39-8	Price

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