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

Year 2021, , 209 - 223, 31.12.2021

Ahmet Kunduracıoğlu

https://doi.org/10.48138/cjo.972212

Cited By: 1

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

Supporting Institution

Bursa Uludağ University, Pamukkale University,

Project Number

HZL-2014/5

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