IRMPD Spectroscopy of Homo- and Heterochiral Asparagine Proton-Bound Dimers in the Gas Phase.

Åke AnderssonMathias PolineKas J HouthuijsRianne E van OutersterpGiel Berden Jos Oomens Vitali Zhaunerchyk

Published in: The journal of physical chemistry. A (2021)

We investigate gas-phase structures of homo- and heterochiral asparagine proton-bound dimers with infrared multiphoton dissociation (IRMPD) spectroscopy and quantum-chemical calculations. Their IRMPD spectra are recorded at room temperature in the range of 500-1875 and 3000-3600 cm-1. Both varieties of asparagine dimers are found to be charge-solvated based on their IRMPD spectra. The location of the principal intramolecular H-bond is discussed in light of harmonic frequency analyses using the B3LYP functional with GD3BJ empirical dispersion. Contrary to theoretical analyses, the two spectra are very similar.

Keyphrases

room temperature
density functional theory
molecular dynamics
high resolution
electron transfer
single molecule
ionic liquid
solid state
energy transfer
molecular dynamics simulations
monte carlo
quantum dots
solar cells