Vibrational spectra, molecular level solvent interaction, stabilization, donor- acceptor energies, thermodynamic, non-covalent interaction and electronic behaviors of 6-Methoxyisoquinoline- anti tubercular agent

Saral, A.; Manikandan, A.; Javed, Saleem; Muthu, S.

doi:10.1016/j.chphi.2023.100392

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2024

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Cited by 5 publications

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“…Among the studied interactions, DCP-Co@GP/AlN has the lowest energy gap value of 1.979 eV, followed by DCP-GP/AlN at 2.282 eV, DCP-Fe@GP/AlN at 2.335 eV, and DCP-Ni@GP/AlN at the highest energy gap value of 10.073 eV, which shows that it is the most stable and least reactive interaction. 55 This result shows that upon adsorption, the rate of reactivity decreased. Table 3 shows the ionization potential (IP), electron affinity (EA), chemical softness ( S ), chemical hardness ( η ), electronegativity ( X ), chemical potential ( μ ), and electrophilicity index ( ω ) values of the nine studied systems.…”

Section: Resultsmentioning

confidence: 87%