Author: Аманов, Баҳодир Шарифович

Annotation: Using the modern theoretical calculation method - B3LYP/6-31G(d,p), the electronic structure of β-(N-benzoxazolin-2-thione)propionic acid was studied in comparison with benzoxazolin-2-thione and β-alanine molecules. Calculations showed that the quantum chemical parameters of benzoxazolin-2-thione and β-(N-benzoxazolin-2-thione)propionic acid are almost the same. Electrostatic potential level analysis revealed that β-(N-benzoxazolin-2-thione)propionic acid SOON group and heteroring O and S atoms can participate in intermolecular interactions through unbonded electron pairs.

Keywords: β-(N-benzoxazolin-2-thione)propionic acid, benzoxazolin-2-thione, β-alanine, DFT, quantum chemical parameters, ESP level

Pages in journal: 1063 - 1067