NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study

[Display omitted] •XRD, NMR and DFT supported structural properties of 4-carboxy phenylboronic.•Solvent effect on the structure.•Anhydrite structure of 4-carboxy phenylboronic. Solvent dependent structural properties of 4-carboxy phenylboronic acid (4-cpba) were investigated by X-ray diffraction (XR...

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Bibliographic Details
Published in:Chemical physics letters 2018-04, Vol.698, p.114-119
Main Authors: Dikmen, Gökhan, Alver, Özgür, Parlak, Cemal
Format: Article
Language:English
Subjects:
4-carboxy phenylboronic acid
DFT
NMR
Solvent effect
XRD
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Summary:[Display omitted] •XRD, NMR and DFT supported structural properties of 4-carboxy phenylboronic.•Solvent effect on the structure.•Anhydrite structure of 4-carboxy phenylboronic. Solvent dependent structural properties of 4-carboxy phenylboronic acid (4-cpba) were investigated by X-ray diffraction (XRD) and nuclear magnetic resonance (NMR) spectroscopic methods. The molecular structure and geometric parameters were determined by some computational methods such as B3LYP/6-31 + G(3df,p), HF/aug-cc-pvtz and MP2/6-31G(d). Detailed elucidation of the structural and spectroscopic properties of 4-cpba was carried out with 1H, HETCOR and DOSY NMR experiments. Solvent effects on the structural properties were monitored on the changes of 1H NMR spectra by using various solvents and it was observed that 4-cpba shows serious structural preferences depending on the solvent used.
ISSN:0009-2614
1873-4448
DOI:10.1016/j.cplett.2018.03.005