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Vibrational spectroscopic study and nbo analysis on tranexamic acid using dft method

Author:

Muthu, S and Prabhakaran, A

Subject Area:

Physical Sciences and Engineering

Abstract:

In this work, we report a combined experimental and theoretical study on molecular structure, Vibrational spectra and NBO analysis of tranexamic acid (TA). The FT-Raman and FT-IR spectra of TA wear recorded in the solid phase. The molecular geometry, harmonic vibrational frequencies and bonding features of TA in the ground state have been calculated by using density functional method (B3LYP) with standard 6-31G (d,p) basis set. Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. The theoretical FT-IR and FT-Raman spectra for the title molecule have been constructed.

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