Theoretical and Experimental Investigations of Antibiotic Agents Sulfamethoxazole (SMX) and Trimethoprim (TMP) by Density Functional Theory


  • Thipperudrappa Javuku Dept. of Physics BNM Institute of Physics BSK 2nd Stage, Bangalore-70
  • Annoji Reddy R
  • Vibha
  • Prachalith N.C.
  • Ravikantha M.N.
  • Shilpa K.G.



Sulfamethoxazole, Trimethoprim, DFT, VEDA, FMO, NLO


In this manuscript, a complete theoretical and experimental investigation of antibiotic agents Sulfamethoxazole (SMX) and Trimethoprim (TMP) was performed using the Density Functional Theory (DFT) with B3LYP, CAM-B3LTP and B3PW91 levels of theory and 6-311++G(d,p) basis set. The geometrical parameters of SMX and TMP are computed and compared with literature data.  The global reactivity descriptors are estimated from HOMO - LUMO energies to know the chemical reactivity and stability of titled molecules. The MEP study has been used to identify the better electrophilic sites in titled molecules. Mulliken charge analysis has been carried out at the different levels of theories. The NLO parameters are computed for both molecules to check their suitability for NLO applications. The NBO analysis has been used to disclose the most possible intensive intermolecular interactions. The assignment of vibrational spectra of titled molecules has been carried out using assistance of DFT coupled with the VEDA program.   


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