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Theoretical studies of infrared signatures of proton‐bound amino acid dimers with homochiral and heterochiral moieties

Journal article
Authors Mathias Poline
Oleksii Rebrov
Mats Larsson
Vitali Zhaunerchyk
Published in Chirality
Volume 32
Issue 3
Pages 359-369
ISSN 0899-0042
Publication year 2020
Published at Department of Physics (GU)
Pages 359-369
Language en
Keywords amino acid dimers, chiral recognition, DFT, gas phase, infrared spectroscopy
Subject categories Atom and Molecular Physics and Optics


Proton‐bound homochiral and heterochiral dimers, X‐H+‐X, of five amino acids (X = Ser, Ala, Thr, Phe, and Arg) are investigated theoretically using quantum chemical density functional theory (DFT) calculations and molecular dynamics simulations with the aim to unveil diastereomer‐specific mid‐infrared (mid‐IR) absorption bands in the spectral range of 1000 to 1800 cm−1. The theoretical calculations performed in this work imply that all systems, except Ala2H+, have distinct mid‐IR absorption bands in homochiral and heterochiral configurations, which make them appropriate systems to be studied experimentally with mid‐IR spectroscopy. We show that intermolecular interaction with the side chain, in the form of hydrogen bonding or cation‐π interaction, is necessary for chiral effects to be present in the mid‐IR spectra of proton‐bound dimers of amino acids. We also report new conformers for Ala2H+, Thr2H+, Phe2H+, and Arg2H+, which were not found in earlier studies of these dimers.

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