2018
DOI: 10.1016/j.molstruc.2018.05.036
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Metal based triazole compounds: Their synthesis, computational, antioxidant, enzyme inhibition and antimicrobial properties

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Cited by 48 publications
(32 citation statements)
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“…The energies and extents of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in a molecule are related to its ability to donate and accept an electron and the energy gap between these orbitals tells the stability, chemical reactivity and photoabsorption behaviour of the compounds [ 83 ]. Different functional groups in compounds can change the positions and energy gap of HOMO-LUMO, which noticeably affects the charge transfer transitions.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…The energies and extents of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) in a molecule are related to its ability to donate and accept an electron and the energy gap between these orbitals tells the stability, chemical reactivity and photoabsorption behaviour of the compounds [ 83 ]. Different functional groups in compounds can change the positions and energy gap of HOMO-LUMO, which noticeably affects the charge transfer transitions.…”
Section: Resultsmentioning
confidence: 99%
“…The chemical reactivity parameters indicate the capability of structures to be stabilized by attracting charge from the environment [ 84 ]. The chemical reactivity characteristics of the compounds can be evaluated by parameters such as ionization potential, electron affinity, electro-negativity, electro-philicity, chemical potential, global hardness and global softness [ 83 ] These parameters were calculated for the metal complexes ( C 13 , C 14 , C 15 , C 22 , C 23 and C 24 ) and are reported in table 5 . The chemical reactivity characteristics electro-negativity ( x = IP + EA/2) chemical hardness ( η = IP-EA/2) and chemical potential ( μ = E LUMO + E HOMO /2) are calculated according to Koopmans Theorem [ 85 ] IP (-E HOMO ) is the ionization potential and EA (-E LUMO ) is the electron affinity.…”
Section: Resultsmentioning
confidence: 99%
“…The in-vitro antibacterial action of all the prepared Schiff base ligands (L 1 )-(L 3 ) and their corresponding divalent transition metal chelates (1)- (12) was examined against bacterial strains (E. coli, S. aureus, K. pneumoniae, S. faecalis, B. subtilis and P. aeruginosa) using agar well method [27] as depicted in Table 3. Incubation of the test organism with 10 mL of nutrient broth was performed at 37°C for 24 hours.…”
Section: In-vitro Antibacterial Activitymentioning
confidence: 99%
“…Chemical reactivity descriptors [56] like electron affinity (A), electronic chemical potential (µ), ionization potential (I) and chemical hardness (η) are also derived from the FMO calculations. Reactivity descriptors' values of observed compounds are mentioned in Table 3.…”
Section: Conceptual Dft Reactivity Descriptorsmentioning
confidence: 99%