Chemical reactivity indexes in density functional theory

Chermette, Henry

doi:10.1002/(sici)1096-987x(19990115)20:1<129::aid-jcc13>3.0.co;2-a

Cited by 1,288 publications

(482 citation statements)

References 184 publications

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“…Furthermore, DFT is considered a very useful technique to probe the inhibitor/surface interaction as well as to analyze the experimental data. Density functional theory (DFT) [69][70][71][72] has been found to be successful in providing insights into the chemical reactivity and selectivity, in terms of global parameters such as electronegativity (v) [73], hardness (g) [74][75][76][77] and softness (S) [74], and local ones such as the Fukui function (f ðrÞ) [76,78] and local softness (sðrÞ) [79,80]. Thus, for an N-electron system with total electronic energy (E) and an external potential (tðrÞ); chemical potential (l) [73] known as the negative of electronegativity (v), has been defined as the first derivative of the E with respect to N at tðrÞ [81].…”

Section: Calculation Methodsmentioning

confidence: 99%

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Ebenso

Arslan

Kandemi̇rlı

et al. 2010

Int J of Quantum Chemistry

149

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Density functional theory (DFT) at the B3LYP/6-31G (d,p) and BP86/ CEP-31G* basis set levels and ab initio calculations using the RHF/6-31G (d,p) methods were performed on four sulfonamides (namely sulfaacetamide (SAM), sulfapyridine (SPY), sulfamerazine (SMR), and sulfathiazole (STI)) used as corrosion inhibitors for mild steel in acidic medium to determine the relationship between molecular structure and their inhibition efficiencies (%IE). The order of inhibition efficiency obtained was SMR > SPY > STI > SAM which corresponded with the order of most of the calculated quantum chemical parameters namely E HOMO (highest occupied molecular orbital energy), E LUMO (lowest unoccupied molecular orbital energy), the energy gap (DE), the Mulliken charges on the C, O, N, S atoms, hardness (g), softness (S), polarizability (a), dipole moment (l), total energy change (DE T ), electrophilicity (x), electron affinity (A), ionization potential (I), the absolute electronegativity (v), and the fraction of electrons transferred (DN). Quantitative structure activity relationship (QSAR) approach has been used and a correlation of the composite index of some of the quantum chemical parameters was performed to characterize the inhibition performance of the sulfonamides studied. The results showed that the %IE of the sulfonamides was closely related to some of the quantum chemical parameters but with varying degrees/order. The calculated %IE of the sulfonamides studied was found to be close to their experimental corrosion inhibition efficiencies. The experimental data obtained fits the Langmuir adsorption isotherm. The negative sign of the E HOMO values and other thermodynamic parameters obtained indicates that the data obtained supports physical adsorption mechanism.

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Section: Calculation Methodsmentioning

confidence: 99%

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Ebenso

Arslan

Kandemi̇rlı

et al. 2010

Int J of Quantum Chemistry

149

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“…2 Thus, the second derivative with respect to the number of electrons at a fixed external potential (r ជ) is the hardness: 3…”

Section: ͑3͒mentioning

confidence: 99%

Relations among several nuclear and electronic density functional reactivity indexes

Torrent‐Sucarrat

Luis

Duran

et al. 2003

The Journal of Chemical Physics

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An expansion of the energy functional in terms of the total number of electrons and the normal coordinates within the canonical ensemble is presented. A comparison of this expansion with the expansion of the energy in terms of the total number of electrons and the external potential leads to new relations among common density functional reactivity descriptors. The formulas obtained provide explicit links between important quantities related to the chemical reactivity of a system. In particular, the relation between the nuclear and the electronic Fukui functions is recovered. The connection between the derivatives of the electronic energy and the nuclear repulsion energy with respect to the external potential offers a proof for the ''Quantum Chemical le Chatelier Principle.'' Finally, the nuclear linear response function is defined and the relation of this function with the electronic linear response function is given.

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“…This is the main objective of the so-called conceptual DFT [2,3,4,5,6,7,8,9,10], which gives rise to global and local indicators or descriptors. Among the global indicators one distinguishes the chemical potential [11], chemical hardness [12,13,14], electrophilicity [15,16,17] and nucleophilicity [18,19].…”

Section: Introductionmentioning

confidence: 99%

Global and Local Reactivity Descriptors Based on Quadratic and Linear Energy Models for α,β-Unsaturated Organic Compounds

Oller

Pérez

Ayers

et al. 2018

Preprint

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Chemical reactivity indexes in density functional theory

Cited by 1,288 publications

References 184 publications

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Theoretical studies of some sulphonamides as corrosion inhibitors for mild steel in acidic medium

Relations among several nuclear and electronic density functional reactivity indexes

Global and Local Reactivity Descriptors Based on Quadratic and Linear Energy Models for α,β-Unsaturated Organic Compounds

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