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• W2019669488 abstract "Carboxylic acids are known for their strong intermolecular associations. With chiral carboxylic acids, this behavior can be studied using vibrational circular dichroism (VCD). Tetrahydrofuran-2-carboxylic acid 1, a chiral building block for β-lactam antibiotics, is studied by emphasizing the effect of the dimerization. Experimental results indicate that for solutions of 1 in CDCl3 and CS2, a complex equilibrium exists between the monomers and dimers. B3LYP/aug-cc-pVTZ calculations are performed on both monomer and dimer structures. To simulate IR and VCD spectra, populations for monomer and dimers were approximated using a semiquantitative model. A good agreement between experimental and simulated spectra is obtained by taking into account both the monomeric and the dimeric structures, weighted using the experimentally determined populations." @default.
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• W2019669488 date "2006-08-01" @default.
• W2019669488 modified "2023-10-18" @default.
• W2019669488 title "Intermolecular Association of Tetrahydrofuran-2-carboxylic Acid in Solution: A Vibrational Circular Dichroism Study" @default.
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• W2019669488 doi "https://doi.org/10.1021/jp0608980" @default.
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