NMR determination of solvent dependent behavior and XRD structural properties of 4-carboxy phenylboronic acid: A DFT supported study
Articles > Article ยท 2018
Authors: Gokhan Dikmen, Ozgur Alver, Cemal PARLAK
Chemical Physics Letters, Journal Indexed in SCI Expanded, International, WoS, 2018, vol 698, pp 114-119
DOI: 10.1016/j.cplett.2018.03.005
Summary
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 B3LY P/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 H-1, 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. (C) 2018 Elsevier B.V. All rights reserved.