Retraction notice to “Density-functional theory studies on electrode potentials and electronic structure of (E)-3-(4,5-dihydroxy-2-tosylphenyl) acrylic acid as a new caffeic acid derivative: Experimental and theoretical” [J. Mol. Struct. (THEOCHEM) 814 (2007) 131–139]

The electrode potentials of (E)-3-(4,5-dihydroxy-2-(phenylsulphonyl) phenyl) acrylic acid (DPA), as a new caffeic acid derivative, in aqueous solution have been calculated. DPA has two geometric structures, cis and trans. Since the cis structure of caffeic is unstable, it cannot be found in nature, but in this research, its electrode potential have been calculated theoretically. The calculations have been performed using ab initio molecular orbital calculations (HF), and density functional theory (DFT) with the inclusion of entropic and thermochemical corrections to yield free energies of redox reactions. The electrode potential was also obtained experimentally by means of an electrochemical technique (cyclic voltammetry) and it was 335 mV for trans structure. The theoretical and experimental values for the electrode potential of the studied molecule are in excellent agreement. Geometric parameters and vibrational frequencies values of DPA and (2E)-3-(3,4-dioxo-6-(phenylsulfonyl) cyclohexa-1,5-dienyl)acrylic acid (DPDA is the oxidized form of DPA), were computed using same methods. The calculated IR spectrum of DPA used for the assignment of IR frequencies was observed in the experimental FT-IR spectrum. Correlations between theoretical and experimental vibrational frequencies of DPA molecule were 0.996. The agreement mutually verifies the accuracy of the experimental method and the validity of the applied mathematical model.

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Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Cited By ~ 1

Author(s):

Martin Gleditzsch ◽

Marc Jäger ◽

Lukáš F. Pašteka ◽

Armin Shayeghi ◽

Rolf Schäfer

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Density Functional ◽

Beam Deflection ◽

Functional Theory ◽

Doping Effects ◽

Depth Analysis ◽

Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules

Applied Surface Science ◽

10.1016/j.apsusc.2021.149545 ◽

2021 ◽

pp. 149545

Author(s):

Nicholas Dimakis ◽

Om Vadodaria ◽

Korinna Ruiz ◽

Sanju Gupta

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Quantum Theory ◽

Molybdenum Disulfide ◽

Density Functional ◽

Atoms In Molecules ◽

Functional Theory ◽

Structure Information

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Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

Chemistry Proceedings ◽

10.3390/ecsoc-24-08096 ◽

2020 ◽

Vol 3 (1) ◽

pp. 20

Author(s):

Valentina Ferraro ◽

Marco Bortoluzzi

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

General Formula ◽

Electron Density ◽

Density Functional ◽

Functional Theory ◽

Fukui Functions ◽

Bond Lengths ◽

Linear Complexes ◽

Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

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Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

Physical Chemistry Chemical Physics ◽

10.1039/d1cp01201k ◽

2021 ◽

Author(s):

Huimin Guo ◽

Xiaolin Ma ◽

Zhiwen Lei ◽

Yang Qiu ◽

Bernhard Dick ◽

...

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Theoretical Investigation ◽

Density Functional ◽

Photophysical Properties ◽

Time Dependent ◽

Functional Theory ◽

Td Dft ◽

Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.79-82.1245 ◽

2009 ◽

Vol 79-82 ◽

pp. 1245-1248 ◽

Cited By ~ 12

Author(s):

Pei Lin Han ◽

Xiao Jing Wang ◽

Yan Hong Zhao ◽

Chang He Tang

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Visible Light ◽

Absorption Edge ◽

Density Functional ◽

Red Shift ◽

Functional Theory ◽

Photoactive Materials ◽

Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

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