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Matrix Isolation‐Vibrational Circular Dichroism Spectroscopic Study of Conformations and Non‐Covalent Interactions of Tetrahydro‐2‐Furoic Acid
Author(s) -
Yang Yanqing,
Cheramy Joseph,
Xu Yunjie
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202100256
Subject(s) - conformational isomerism , matrix isolation , vibrational circular dichroism , chemistry , circular dichroism , covalent bond , matrix (chemical analysis) , spectroscopy , crystallography , monomer , infrared spectroscopy , stereochemistry , molecule , polymer , organic chemistry , physics , chromatography , quantum mechanics
The conformational landscape and aggregation behaviour of tetrahydro‐2‐furoic acid (THFA) were investigated by using matrix isolation‐vibrational circular dichroism (MI‐VCD). The well‐resolved experimental MI‐IR and MI‐VCD features in an argon matrix at 10 K allow one to identify two dominant monomeric conformations as trans ‐THFA where the hydroxyl and carbonyl groups of COOH are at opposite sides, as well as one cis ‐conformer. At 24 K and 30 K deposition temperatures, the experimental IR and VCD spectral features reveal further growth of the binary THFA aggregates. Systematic conformational searches identified three vastly different binary binding topologies, resulting in a few hundred stable (THFA) 2 conformers. Interestingly, the main binary structures observed correspond to an unusual type of structure which is made of two trans ‐THFA subunits, in contrast to the usual double H‐bonded ring binary structures, identified in a previous solution study. The present work showcases the power of MI‐VCD spectroscopy in revealing unusual structures formed in a cold rare gas matrix.