Electrophilicity index within a conceptual DFT framework

Chattaraj, Pratim Kumar; Giri, Santanab

doi:10.1039/b802832j

Cited by 208 publications

(149 citation statements)

References 302 publications

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“…In this article we have made an attempt to study the binding of hydrogen with a host of transition metal (M) -ethylene (C 2 H 4 ) complexes [M n -(C 2 H 4 ) (M = Sc, Ti, Fe, Ni; n = 1, 2)] on the basic premise of conceptual density functional theory (CDFT) [22][23][24][25] and its various allied global reactivity descriptors like electronegativity [26][27][28] (χ), hardness [29][30][31] (η), electrophilicity [32][33][34] (ω) and the local variants like atomic charges [35] (Q k ) and Fukui functions [36] (f k ). [21] interaction between the metal atom and the interacting dihydrogen moieties.…”

Section: Introductionmentioning

confidence: 99%

Analyzing the efficiency of M n –(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials

2011

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Abstract:Hydrogen trapping ability of various metal -ethylene complexes has been studied at the B3LYP and MP2 level of theory using the 6-311+G(d,p) basis set. Different global and local reactivity descriptors and the associated electronic structure principles provide important insights into the associated interactions. There exist two distinct classes of bonding patterns, viz., a Kubas-type interaction between the metal and the H2 molecule behaving as a η2-ligand and an electrostatic interaction between the metal and the atomic hydrogens.

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Section: Introductionmentioning

confidence: 99%

Analyzing the efficiency of M n –(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials

2011

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“…The estimated chemical potential ( ), chemical hardness ( ), and electrophilicity ( ) have been analyzed [25][26][27][28][29]. This set of values is reported in Table 3.…”

Section: Resultsmentioning

confidence: 99%

“…is related with its electronegativity as − and is associated with the feasibility of a system to exchange electron density with the environment at the ground state [25][26][27][28][29].…”

Section: Resultsmentioning

confidence: 99%

Study of the Molecular Properties of Mono- and Binuclear Metal s-Indacenyl Complexes with Ir, Rh, and Re: A Theoretical Approach

Zárate

Schott

Bunel

et al. 2017

Journal of Chemistry

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Density functional theory (DFT) calculations were performed on a new family of mono-and bimetallic complexes, containing 4,8-([10]paracyclophane)-1,5-dihydro-s-indacene as the bridging ligand between the two metallic centers and different ancillary ligands. The s-indacene was blocked by substitution of the central benzene ring with the [10]paracyclophane to obtain the synconformations. This would force the metallic centers to be close together. It is proposed, due to the calculated molecular and electronic properties such as the reactivity indexes, the delocalized nature of the s-indacenyl ligand, and the electron-rich metals, that these systems could be reactive in a catalytic reaction. The results indicate that the systems with Rh and Re holding ancillary ligands such as bipy and CO show the best properties to be active in a chemical reaction. In this sense, by the assessed geometrical and electronic properties, when compared with a previously reported system, these complexes could be candidates for the reduction of CO 2 to oxalate.

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“…El índice de electrofilicidad (Chattaraj y Giri, 2009), está definido como se muestra en la siguiente ecuación: Donde, μ es el potencial químico electrónico y η la dureza. Para definir los descriptores locales usados en este trabajo, se tuvo en cuenta que el mecanismo de unión de platino a su diana biológica; el ADN, involucra un ataque nucleofílico sobre este último (Gómez-Ruiz et al, 2012).…”

Section: Detalles Computacionalesunclassified

Diseño De Fármacos Anticancerosos Derivados De Cis-Platino(ii) Mediante La Técnica Qsar, Basada en El Funcional De La Densidad

López¹,

Robles²

2014

Inf. tecnol.

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ResumenSe estudiaron las actividades citotóxicas de una serie de complejos derivados de cis-platino(II) contra las líneas celulares cancerosas HeLa y HL-60, mediante el análisis de las relaciones cuantitativas estructuraactividad (QSAR, por sus siglas en inglés). Se usaron índices mecanocuánticos de la reactividad basados en la teoría del funcional de la densidad. Los modelos QSAR se ajustaron a la estadística estándar con valores de R 2 > 0.8 y r 2 VC > 0.6 respectivamente. Se encontró que la inclusión de los efectos del solvente y la aplicación de la técnica jackknife mejoraron sustancialmente la calidad estadística y habilidad predictiva de los modelos de regresión. Los valores predichos de actividad citotóxica (IC 50 ), mostraron la potencialidad antitumoral de los nuevos complejos propuestos, siendo comparables a valores experimentales reportados para complejos de estructura química similar. El trabajo muestra la utilidad de los descriptores mecanocuánticos de la reactividad en la predicción de la actividad biológica de los complejos estudiados. Palabras clave: actividad citotóxica, QSAR, descriptores globales, fármacos antitumorales, cis-platino Design of Anticancer Drugs of cis-Platinum(II) Derivatives by QSAR Technique based on Density Functional Theory AbstractCytotoxic activities of cis-platino(II) complexes against cancer cell lines HeLa and HL-60 were studied using quantitative structure-activity relationship (QSAR) analysis. Global and local reactivity descriptors based on the density functional theory were used. QSAR models were fitted to standard statistics with R 2 > 0.8 and r 2 VC > 0.6 respectively. It was found that the incorporation of solvent effects and the use of the jackknife technique substantially increased the statistical quality and the predictive ability of the regression models. Predicted values of cytotoxic activity (IC 50 ) showed the anticancer potentiality of the new proposed complex being similar to reported experimental values for complexes of similar chemical structure. This work demonstrates the usefulness of the reactivity descriptors to predict biological activity of the complexes studied.

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Electrophilicity index within a conceptual DFT framework

Cited by 208 publications

References 302 publications

Analyzing the efficiency of M n –(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials

Analyzing the efficiency of M n –(C2H4) (M = Sc, Ti, Fe, Ni; n = 1, 2) complexes as effective hydrogen storage materials

Study of the Molecular Properties of Mono- and Binuclear Metal s-Indacenyl Complexes with Ir, Rh, and Re: A Theoretical Approach

Diseño De Fármacos Anticancerosos Derivados De Cis-Platino(ii) Mediante La Técnica Qsar, Basada en El Funcional De La Densidad

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