Absorption and emission properties of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential

Anjali, Bai Amutha; Suresh, Cherumuttathu H.

doi:10.1002/jcc.26193

Cited by 7 publications

(3 citation statements)

References 55 publications

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“…Recently, MESP features have been used to study the ground state as well as the absorption-emission properties of a series of 5-phenyl tris(8-hydroxyquinolinato) M(III) complexes (M = Al, Ga, In). 178 The MESP at the metal center (V M ) and V min corresponding to the (3, +3) CP of the oxygen of phenoxide ring, exhibited excellent correlations with the fluorescence maximum λ F and Stokes shift values. The strong correlations suggested Stokes shift as an experimental quantity to measure the excited state substituent effect while both V min or V M can be used as the corresponding theoretical parameter.…”

Section: Mesp As An Electronic Parametermentioning

confidence: 93%

“…This study also showed that significant change in E 0 occurs when the substituent at para ‐position of 6‐phenyl unit is changed, compared any other positions. Recently, MESP features have been used to study the ground state as well as the absorption‐emission properties of a series of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) 178 . The MESP at the metal center ( V M ) and V min corresponding to the (3, +3) CP of the oxygen of phenoxide ring, exhibited excellent correlations with the fluorescence maximum λ F and Stokes shift values.…”

Section: Mesp As An Electronic Parametermentioning

confidence: 99%

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Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

Suresh

Remya

Anjalikrishna

2022

WIREs Comput Mol Sci

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152

108

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The molecular electrostatic potential (MESP) V(r) data derived from a reliable quantum chemical method has been widely used for the interpretation and prediction of various aspects of chemical reactivity. A rigorous mapping of the MESP topology is achieved by computing both rV(r) data and the elements of the Hessian matrix at the critical points where rV(r) = 0. In the MESP topology, intra-and inter-molecular bonded regions show the characteristic (3, À1) bond critical points (BCPs) while the electron-rich regions such as lone pair and π-bonds show (3, +3) minimum (V min ) CPs. The V min analysis provides a simple and powerful technique to characterize the electron-rich region in a molecular system as it corresponds to the condensed information of the wave function at this point due to the nuclei and electronic distribution through the Coulomb's law. The V min analysis has been successfully applied to explain the phenomena related to chemical reactivity such as π-conjugation, aromaticity, substituent effect, ligand electronic effects, trans-influence, redox potential, activation energy, cooperativity, noncovalent interactions, and so on. The MESP parameters ΔV min and ΔV n , derived for arene systems have been used as powerful measures of substituent effects while V min at the lone pair region of ligands has been used as a reliable electronic parameter to assess their σ-donating ability to metal centers. Furthermore, strong predictions on the intermolecular interactive behavior of molecular systems can be made from MESP topology studies. This review summarizes the chemical reactivity applications offered by MESP topology analysis for a large variety of organic, organometallic, and inorganic molecular systems.

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Section: Mesp As An Electronic Parametermentioning

confidence: 93%

Section: Mesp As An Electronic Parametermentioning

confidence: 99%

Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

Suresh

Remya

Anjalikrishna

2022

WIREs Comput Mol Sci

Self Cite

152

108

View full text Add to dashboard Cite

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“…The relevance of using MESP for the identification of interactions between polar molecules has been demonstrated many times in literature. [21][22][23][24][25][26][27] However, it should be noticed that some debates are still going on in the literature regarding the relevance of using MESP for interactions of a dispersive nature (in particular benzene dimer, or halide anion and water molecule). 49,50 Gadre and Pundlik [28][29][30][31][32] recommend the use of topological analysis of V(r) to identify the formation of non-covalent complexes while avoiding geometry optimization calculations: in their model (Electrostatic Potential for Intermolecular Complexation, EPIC), the optimal geometry of a complex as well as the interaction energy are determined from the isolated partners.…”

Section: Introductionmentioning

confidence: 99%

On the relevance of the electron density analysis for the study of micro-hydration and its impact on the formation of a peptide-like bond

et al. 2022

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The formation of a peptide bond from carboxylic acid and amine from the reactants taken separately in the gas phase with no catalytic surface constitutes an interesting process from an exobiological point of view. We investigated the reaction between acetic acid (CH 3 -COOH) and methylamine (CH 3 -NH 2 ), alone and with the presence of one to five water molecules, at the LC-ωPBE/6-311++G(d,p) level of theory, with the GD3BJ Empirical Dispersion. Starting from the idea that the reaction begins with the formation of a non-covalent complex between the reagents, we first identified the main structures of non-covalent complexes that can be formed between both reagents without hydration, by maximizing interactions between complementary sites of both partners. This study led to the identification of a (CH 3 -COOH):(CH 3 -NH 2 ) complex, with a stabilization energy of 14.22 kJ/mol, that may correspond to a preliminary step towards the formation of a peptide-like bond.

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Tunable Properties of New Cyano‐Substituent Heptahelicenes for Optoelectronic Devices: A Combined Experimental and DFT Computational Study

Hfaiedh,

Labiedh,

Mabrouk

et al. 2024

ChemistrySelect

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Here, we describe a set of coupled experimental and theoretical analyses. The introduction of one and two additional cyano groups in the carboheptahelicene backbone enhance its electron‐accepting properties. New carboheptahelicene derivatives are synthesized, and relevant characterizations of structural features, photophysical and electrochemical properties, and structure‐property relationships are described. This present work concerns the use of the density functional theory (DFT) to highlight the structural and the optoelectronic properties of carboheptahelicene derivatives and comparing the obtained findings with the experimental ones. The experimental and theoretical spectra (UV‐Vis absorption and photoluminescence) provide excellent concurrence. Afterward, molecular structures, structural parameters, molecular electrostatic potential (MEP), highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies of frontier molecular orbitals (FMOs) are constructed. Some other optoelectronic parameter including electron affinity (EA), ionization potential (IP), and some reactive descriptor such as chemical potential (μ), global hardness (η), electronegativity (χ) and the overall electrophilicity index (ω) are determined and indicating its potential uses as an active layer in optoelectronic efficient devices. The topological methods such as electron localization function (ELF), localization orbital locator (LOL) and the reduced density gradient method (RDG) were also conducted to clarify the strengths and kinds of interactions.

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Absorption and emission properties of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential

Cited by 7 publications

References 55 publications

Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity

On the relevance of the electron density analysis for the study of micro-hydration and its impact on the formation of a peptide-like bond

Tunable Properties of New Cyano‐Substituent Heptahelicenes for Optoelectronic Devices: A Combined Experimental and DFT Computational Study

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