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- Title
Theoretical and Experimental Investigations of antibiotic agents Sulfamethoxazole (SMX) and Trimethoprim (TMP) by Density Functional Theory.
- Authors
R., Annoji Reddy; Vibha; Prachalith N. C.; Ravikantha M. N.; Shilpa K. G.; Thipperudrappa J.
- Abstract
In this manuscript, a complete theoretical and experimental investigation of antibiotic agents Sulfamethoxazole (SMX) and Trimethoprim (TMP) was performed at B3LYP, CAM-B3LYP, B3PW91/6-311++G (d,p) levels through DFT (density functional theory). The bond length and bond angles of SMX and TMP are calculated and compared with existence literature data. The global reactivity descriptors have been estimated from HOMO - LUMO energies to understand the stability and chemical reactivity of investigated molecules. The electrophilic sites present in the investigated molecules have been identified by using MEP. Mulliken atomic charge distribution has been analysed at three different levels of theories/basis set. The Non-linear optical parameters have been calculated for investigated molecules to understand their suitability in non-linear optics. The NBO study has been utilised to disclose the strongest inter-molecular interactions. The vibrational assignment of SMX and TMP molecules has been performed with the assistance of DFT coupled with the VEDA program.
- Subjects
DENSITY functional theory; TRIMETHOPRIM; SULFAMETHOXAZOLE; ANTIBIOTICS; CHEMICAL bond lengths; INTERMOLECULAR interactions
- Publication
Mapana Journal of Sciences, 2023, Vol 22, Issue 1, p205
- ISSN
0975-3303
- Publication type
Article
- DOI
10.12723/mjs.64.10