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

作者：Dikmen Gokhan; Alver Ozgur^*; Parlak Cemal

来源：Chemical Physics Letters, 2018, 698: 114-119.

DOI：10.1016/j.cplett.2018.03.005

• 4-carboxy phenylboronic acid
• NMR
• XRD
• DFT
• Solvent effect

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.

• 出版日期2018-4-16