2021
DOI: 10.1016/j.jics.2021.100008
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Chemical reactivity from a conceptual density functional theory perspective

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Cited by 28 publications
(14 citation statements)
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“…Physico‐chemical properties of 11 were estimated by means of global chemical reactivity descriptors [45] . Chemical descriptors were calculated by applying the DFT method at B3LYP/6‐311++G(d,p) approximation level.…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…Physico‐chemical properties of 11 were estimated by means of global chemical reactivity descriptors [45] . Chemical descriptors were calculated by applying the DFT method at B3LYP/6‐311++G(d,p) approximation level.…”
Section: Resultsmentioning
confidence: 99%
“…Physico-chemical properties of 11 were estimated by means of global chemical reactivity descriptors. [45] Chemical descriptors were calculated by applying the DFT method at B3LYP/6-311 + + G(d,p) approximation level. The values of molecular orbital energies and global chemical reactivity descriptors (ionization potential (IP), electron affinity (EA), chemical hardness (η), electronegativity (χ), chemical potential (μ), electrophilicity index (ω), nucleophilicity (ν), and maximum charge transfer (ΔN max )) are depicted in Table 6 in eV unit.…”
Section: Global Chemical Reactivity Descriptors (Gcrd)mentioning
confidence: 99%
“…Structural optimization of the studied compound (Figure 12) was carried out by the DFT/B3LYP/6‐31G method of calculation. Prediction of the structural reactivity of FB was attained by calculating the global reactivity descriptors utilizing the following equations (6‐10: [23] χ=-12ELUMO+EHOMO $\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \chi }=\ -\ {{1}\over{2}}\left({E}_{LUMO}+{E}_{HOMO}\right)\hfill\cr}}$ μ=-χ $\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr {\rm \mu }=\ -{\rm \ }{\rm \chi }\hfill\cr}}$ η=12(ELUMO4pt-EHOMO) $\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr \eta ={{1}\over{2}}\ ({E}_{LUMO\ }-{E}_{HOMO})\hfill\cr}}$ S=12η $\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr S=\ {{1}\over{2}}{\rm \ }\eta \hfill\cr}}$ ω=μ2/2η $\vcenter{\openup.5em\halign{$\displaystyle{#}$\cr \omega =\ {\mu }^{2}/2\eta \hfill\cr}}$ …”
Section: Resultsmentioning
confidence: 99%
“…[22] Molecular modeling and docking study Structural optimization of the studied compound (Figure 12) was carried out by the DFT/B3LYP/6-31G method of calculation. Prediction of the structural reactivity of FB was attained by calculating the global reactivity descriptors utilizing the following equations (6-10): [23] c ¼ À…”
Section: Effect Of Ph On the Electronic Absorption Spectramentioning
confidence: 99%
“…Hardness values rise along a period and lower down a group in the periodic table. The DFT-based approach can provide the quantitative definitions of these parameters. MHP satisfies the minimum energy criterion for the stability of atoms and molecules by using the finite difference approximation, where the hardness ( η ) is defined as ,, IP and EA are two of the most common properties of atoms and molecules which apprise how efficiently an atom or molecule can evince its oxidizing and reducing properties. IP is the amount of energy required to lose an electron in its ground state whereas EA defines the energy change on adding a single electron.…”
Section: Theoretical Backgroundmentioning
confidence: 99%