(4-Carbamoylphenyl)Boronic Acid: A DFT Study On The Structural And Spectral Properties

Abstract

Title compound; CAPBA was analyzed via computational methods using the DFT method in the B3LYP level and 6.31G* basis set. The SPARTAN-14 software was used for computational analysis. The calculated results were compared to experimental values from the literature. Bond lengths, bond angles, dihedral angles and electronic properties were investigated and explicated according to spectroscopic knowledge. The calculated values and experimental results were observed to be in perfect agreement in an error margin between 0,1% and 3%.

Keywords

• DFT
• Boronic acid derivatives
• molecular structure
• tautomeric forms

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