Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

Oturak, Halil; Kınaytürk, Neslihan Kaya; Şahin, Gözde Gizem

doi:10.12693/aphyspola.128.b-417

Cited by 4 publications

(3 citation statements)

References 17 publications

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“…The previous works of the 1,3-proton shift has shown that the barrier could drop significantly when the water molecule is involved, acting as a mediator [53][54][55][56][57][58][59][60][61][62][63][64][65]. Figure 5 shows the one-step nucleophilic addition mechanism for the monohydrated reaction between the methanol and CI.…”

Section: Potential Energy Surface For the Reaction Of Methanol With Cmentioning

confidence: 99%

A Computational Study of the Ozonolysis of Phenanthrene

et al. 2017

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A computational study of the ozonolysis of phenanthrene has been carried out using DFT methods (B3LYP and M06-2X). The reaction mechanism for the ozonolysis was studied in both gas phase and in solution, using the polarizable continuum solvation model. The structures for all proposed reaction mechanisms were optimized using M06-2X and B3LYP methods with 6-31G(d), 6-31+G(d), and 6-31G(2df,p) basis sets. In solution, all structures were optimized using B3LYP/6-31+G(d,p) and polarizable continuum solvation model. Six different mechanistic pathways were explored for the ozonolysis of phenanthrene that forms aldehyde compounds. The activation energy of the formation of the primary ozonide intermediate in pathway A is 13 kJ mol −1 in the polarizable continuum model with the B3LYP/6-31+G(d,p) method. This reaction is followed by a dissociation into a zwitterionic Criegee intermediate with an activation energy of 76 kJ mol −1 in polarizable continuum model with B3LYP/6-31+G(d,p). Furthermore, the nucleophilic addition reactions of methanol to the Criegee intermediate have been studied along two pathways, B1 and B2. The water-mediated mechanism for pathways B2 and C2, where the water molecule acts as a mediator through a 1,5-proton shift, dropped the activation barriers by 18 and 26 kJ mol −1 , respectively, based on B3LYP/6-31G(2df,p) method. The solvation model (polarizable continuum) reduces the energy barriers for all pathways except for the reaction of methanol with the Criegee intermediate. This study provides an insight into understanding the mechanism of transformation of this pollutant into non-toxic compounds.

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Section: Potential Energy Surface For the Reaction Of Methanol With Cmentioning

confidence: 99%

A Computational Study of the Ozonolysis of Phenanthrene

et al. 2017

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“…The quantum mechanical calculations, performed using DFT enable one to investigate the structural, spectroscopic, electronic and nonlinear optical (NLO) properties of molecules [5][6][7].…”

Section: Introductionmentioning

confidence: 99%

The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

et al. 2017

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A new isophorone derivative, (E)-3-(2-chlorostyryl)-5,5-dimethylcyclohex-2-enone, was synthesized by aldol reactions and characterized by single crystal diffraction method to determine the molecular structure. The computational analysis based on density functional theory with Becke's three-parameter hybrid functional was carried out using Lee, Yang and Parr correlation functional (B3LYP)/6-311++G(d,p), to investigate the structural parameters, the values of dipole moment, the total polarizability, the first-order hyperpolarizability for the non-linear optical behaviour and the thermodynamic parameters at different temperatures of the compound.

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“…The development of the computational techniques for applying DFT to real materials has made it possible to predict quantitatively the atomic and electronic structure and properties of different materials [6][7][8][9][10]. In particular, the pseudopotential method based on the local DFT [7][8][9][10][11] has been very successfully used for studying various properties of the crystals [8], surfaces, and interfaces of metals, ceramics, and semiconductors [12]. The first part deals with a concise description of the theoretical background; in the second part the structural and electronic aspects of both compounds were examined.…”

Section: Introductionmentioning

confidence: 99%

A Comparative Study of the Effect of Strain on the Electronic and Optical Properties of Filled and Unfilled Ba₈Si₄₆ Type I-clathrate

2017

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A first principles calculations study is carried out to theoretically investigate the effect of compressive and tensile strains on the structural, electronic and optical properties of type-I guest-free Si46 and barium-filled Ba8Si46 clathrates. The electronic band structure of the unfilled Si46 clathrate revealed a semiconducting behaviour with a quasi-direct band gap of 1.36 eV. Under hydrostatic pressure, the bandgap magnitude of the guest-free Si46 behaves monotonously. For the Ba doped Si46 clathrate (Ba8Si46) structure, the strain has no significant effect on the electronic band structure, while its impact on the optical properties is appreciable. The optical properties, such as the dielectric function and the absorption were computed for different strain variations, which are clearly enhanced for both the unfilled Si46 and Ba-filled Ba8Si46 clathrates when the pressure is 1 GPa in the direction of a compressive state.

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Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

Cited by 4 publications

References 17 publications

A Computational Study of the Ozonolysis of Phenanthrene

A Computational Study of the Ozonolysis of Phenanthrene

The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

A Comparative Study of the Effect of Strain on the Electronic and Optical Properties of Filled and Unfilled Ba₈Si₄₆ Type I-clathrate

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Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

Cited by 4 publications

References 17 publications

A Computational Study of the Ozonolysis of Phenanthrene

A Computational Study of the Ozonolysis of Phenanthrene

The Computational Study on (E)-3-(2-Chlorostyryl)-5,5-Dimethylcyclohex-2-Enone

A Comparative Study of the Effect of Strain on the Electronic and Optical Properties of Filled and Unfilled Ba8Si46 Type I-clathrate

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Product

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A Comparative Study of the Effect of Strain on the Electronic and Optical Properties of Filled and Unfilled Ba₈Si₄₆ Type I-clathrate