Solvent dependent structural properties of 4-carboxy phenylboronic acid (4-cpba) were investigated theoretically and experimentally by X-ray diffraction (XRD) and nuclear magnetic resonance (NMR). 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 were 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.

通过X射线衍射（XRD）和核磁共振（NMR）在理论上和实验上研究了4-羧基苯基硼酸（4-cpba）的溶剂依赖性结构性质。分子结构和几何参数是通过一些计算方法确定的，例如B3LYP / 6-31 + G（3df，p），HF / aug-cc-pvtz和MP2 / 6-31G（d）。用¹ H，HETCOR和DOSY NMR实验对4-cpba的结构和光谱性质进行了详细的阐明。通过使用各种溶剂，通过¹ H NMR谱图的变化来监测溶剂对结构性能的影响，并且观察到4-cpba根据所使用的溶剂表现出严重的结构偏好。