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

DİKMEN G., ALVER Ö., PARLAK C.

CHEMICAL PHYSICS LETTERS, vol.698, pp.114-119, 2018 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 698
  • Publication Date: 2018
  • Doi Number: 10.1016/j.cplett.2018.03.005
  • Journal Name: CHEMICAL PHYSICS LETTERS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.114-119
  • Keywords: 4-carboxy phenylboronic acid, NMR, XRD, DFT, Solvent effect, FT-IR, BORON, RAMAN, BOND
  • Anadolu University Affiliated: Yes

Abstract

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.