期刊
CHEMPHYSCHEM
卷 22, 期 13, 页码 1336-1343出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.202100256
关键词
matrix-isolation; vibrational circular dichroism; carboxylic acid; conformational distribution; dimer formation
资金
- Natural Sciences and Engineering Research Council of Canada
- University of Alberta
The conformational landscape and aggregation behavior of THFA were investigated using MI-VCD, revealing unusual structures formed in a cold rare gas matrix. Experiment results showed the presence of trans and cis conformers of THFA, as well as the formation of a few hundred stable binary conformers. This study highlights the power of MI-VCD spectroscopy in identifying unique structures in a controlled environment.
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.
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