2018
DOI: 10.1016/j.jscs.2018.01.009
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Molecular structure and microbiological activity of alkali metal 3,4-dihydroxyphenylacetates

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Cited by 11 publications
(3 citation statements)
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“…The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies as well as other general reactivity descriptors [25,26,27,28] such as ionization potential (I), electron affinity (A), electronegativity ( χ ), chemical hardness ( η ), softness (s), chemical potential ( μ ), electrophilicity ( ω ), and nucleophilicity (N) indexes calculated on the basis of the HOMO and LUMO orbital’s energy are gathered in Table 3. Reactivity descriptors were calculated as follows: I = −E HOMO ; A = −E LUMO ; χ = (I + A/2); η = (I − A)/2; s = 1/2 η ; μ = −(I + A)/2; ω = μ 2 /2 η ; N = E HOMO(nuclefil) −E HOMO( TCNE ) (nucleofilicity index N is referred to tetracyanoethylene TCE [28). The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) play an important role for predicting the charge transfer within the molecule, chemical reactivity, bioactivity, and stability of the compound [25,29].…”
Section: Resultsmentioning
confidence: 99%
“…The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies as well as other general reactivity descriptors [25,26,27,28] such as ionization potential (I), electron affinity (A), electronegativity ( χ ), chemical hardness ( η ), softness (s), chemical potential ( μ ), electrophilicity ( ω ), and nucleophilicity (N) indexes calculated on the basis of the HOMO and LUMO orbital’s energy are gathered in Table 3. Reactivity descriptors were calculated as follows: I = −E HOMO ; A = −E LUMO ; χ = (I + A/2); η = (I − A)/2; s = 1/2 η ; μ = −(I + A)/2; ω = μ 2 /2 η ; N = E HOMO(nuclefil) −E HOMO( TCNE ) (nucleofilicity index N is referred to tetracyanoethylene TCE [28). The highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) play an important role for predicting the charge transfer within the molecule, chemical reactivity, bioactivity, and stability of the compound [25,29].…”
Section: Resultsmentioning
confidence: 99%
“…It was also reported that the molecular sites where the LUMO orbitals are distributed play an important role for the biological activities (Kawakami et al 2013 ; Kumar et al 2018 ). Furthermore, ionization potential (I) estimated as -E HOMO and electron affinity (A) estimated as -E LUMO are also considered as general reactivity identifiers (Samsonowicz et al 2018 ). HOMO–LUMO plots and calculated energy values for C2 are given in Fig.…”
Section: Resultsmentioning
confidence: 99%
“…Global softness () demonstrates the capacity of an atom or group of atoms to receive electrons and it is estimated by using the equation [35]. 9The electrophilicity index is calculated as in Equation 10 [36,37]. 103.…”
Section: Quantum Chemical Computationmentioning
confidence: 99%