New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor

Sánchez‐Márquez, Jesús

doi:10.1007/s00894-019-4000-0

Cited by 20 publications

(11 citation statements)

References 50 publications

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“…The distance between an oxygen atom of mycolactone C and a hydrogen atom of the probe (H2O) is fixed at 2Å. These values correspond respectively to the angles and the minimum approach distance of the hydrogen bond 22 .…”

Section: Geometry Optimizationmentioning

confidence: 99%

Theoretical Characterization of the Hydrogen Bonding Interaction Sites of Mycolactone C Using the ONIOM Method

et al. 2021

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In this work, the ONIOM method, recognized for its effectiveness on large molecules, was used to determine the geometric, energetic, and spectroscopic parameters of hydrogen bond interactions of mycolactone C. Mycolactone C; one of the most virulent forms of toxin, found in Africa and Australia. It has eight (08) oxygen heteroatoms which are all hybridized sp2 and sp3. Using quantum chemistry methods, at the ONIOM level (B3LYP/6-311+G (d, p): AM1), we have determined the preferential binding sites of the hydrogen bonds in the eight mycolactone C oxygen heteroatoms studied. Analysis of the results revealed that the heteroatom O5sp2 is the most suitable site for creating a strong hydrogen bond based on the geometric, energetic (free enthalpy of complexation), and spectroscopic (vibration frequency shifts) parameters. Identifying this O5sp2 heteroatom is a significant step forward in developing a methodology for eradicating the infection and the destructive effects of this toxin.

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Section: Geometry Optimizationmentioning

confidence: 99%

Theoretical Characterization of the Hydrogen Bonding Interaction Sites of Mycolactone C Using the ONIOM Method

et al. 2021

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“…The density functional theory [17] B3LYP/6-31G* basis set was employed to optimize the guanine and chitosan without any constraints via the Gaussian software [18]. The B3LYP functional includes Becke's three-parameter-exchange functional and Lee-Young-Parr correlation functional [19][20][21]. Figure 3 showed the optimized structures and the electrostatic potential surface of aromatic systems of guanine (a) and chitosan (b).…”

Section: Electrochemical Study Of the Guanine/ Cs/mos2/gcementioning

confidence: 99%

Electrochemical antioxidant screening and evaluation based on guanine and chitosan immobilized MoS2 nanosheet modified glassy carbon electrode (guanine/CS/MoS2/GCE)

Tang

Mei

et al. 2020

Open Chemistry

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AbstractIn this study, an electrochemical biosensor based on guanine and chitosan immobilized MoS2 nanosheet modified glassy carbon electrode (guanine/CS/MoS2/GCE) was developed and employed for antioxidant screening and antioxidant capacity evaluation. The oxidation peak current of guanine was improved and nearly tripled after modifications of chitosan and MoS2 nanosheet. The immobilized guanine could be damaged by hydroxyl radicals generated in Fenton solution. However, in the presence of antioxidants, the guanine was protected and the oxidation peak current of guanine increased. This process mimics the mechanism of antioxidant protection in human body. The factors affecting preparation of sensor and detection of antioxidant capacity were optimized. At the optimum conditions, the guanine/CS/MoS2/GCE showed wide linear range, low detection limit, satisfactory reproducibility and stability for detection. Ascorbic acid was used as a model antioxidant to evaluate the antioxidant capacity. A good linearity was observed with a correlation coefficient of 0.9959 in the concentrations between 0.5 and 4.0 mg L-1. The antioxidant capacities of three flavonoids were also tested and the rank of antioxidant capacities was ascorbic acid (51.84%), quercetin (45.82%), fisetin (34.39%) and catechin (16.99%). Due to the rapid measurement and low cost, this sensor could provide an available sensing platform for antioxidant screening and evaluation.

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“…A new development [14] was obtained from Equations (4) and (5) and two new definitions of philicity in terms of the orbitals were obtained:…”

Section: Bond Reactivity Indices: Philicities For Natural Bond Orbimentioning

confidence: 99%

“…A detailed description of the methodologies implemented in this version of the program has been included in Ref. [14] in terms of various examples. Molecular orbital images have been obtained with GaussView software [19] and second-order energy analysis has been performed with the code NBO 5.0.…”

Section: Bond Reactivity Indices: Philicities For Natural Bond Orbimentioning

confidence: 99%

Analyzing torquoselectivity in a series of unusual ring‐opening reactions through bond reactivity indices and the adaptive natural density partitioning method

Morales‐Bayuelo

Sánchez‐Márquez

Jana

et al. 2018

Int J of Quantum Chemistry

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In this study, a theoretical analysis of the torquoselectivity in a set of unusual ring‐opening reactions (R1‐R5) is presented. To describe the mechanism of the reactions, a recent methodology has been used to estimate the electrophilicities of the natural bond orbitals of the reagents and has been complemented with a second‐order perturbation theory analysis. The adaptive natural density partitioning method has also been used to verify the results and conclusions of the analysis. The concordant results of the three methodologies provide us with a better understanding of the reaction mechanism involving the torquoselectivity. We also carried out the analysis in both directions of the reaction to verify the conclusions obtained.

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New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor

Cited by 20 publications

References 50 publications

Theoretical Characterization of the Hydrogen Bonding Interaction Sites of Mycolactone C Using the ONIOM Method

Theoretical Characterization of the Hydrogen Bonding Interaction Sites of Mycolactone C Using the ONIOM Method

Electrochemical antioxidant screening and evaluation based on guanine and chitosan immobilized MoS2 nanosheet modified glassy carbon electrode (guanine/CS/MoS2/GCE)

Analyzing torquoselectivity in a series of unusual ring‐opening reactions through bond reactivity indices and the adaptive natural density partitioning method

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