A Theoretical Study of Chemical Reactivity of Mefenamic acid Through DFT Reactivity Descriptors
DOI:
https://doi.org/10.36329/jkcm/2025/v5.i1.17391Keywords:
theoretical studyAbstract
Using density functional theory (DFT), the geometry optimized has been studied at ground state, B3LYP, and 6-311G basis sets. The identification of donor sites is aided by theoretical features such as shape and the HOMO-LUMO gap detected by DFT simulations. Mefenamic acid's global reactivity properties at the B3LYP/6-311G level have been calculated in Global softness (S), global hardness (η), global affinity (A), ionization potential (I), electro negativity (χ), chemical potential (μ), global electrophilicity index (ω), and global softness (S) are some of the descriptors of global reactivity.
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Copyright (c) 2024 Ayat Ahmed shukran, Leqaa Hussein Kadhim
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