Investigating fullerene-oxide nanostructure as an adsorbent of ammonia: Complexation efficiency by density functional theory

2021 ◽  
pp. 1-10
Author(s):  
Mohammad Javed Ansari ◽  
Gunawan Widjaja ◽  
Wanich Suksatan ◽  
Usama S. Altimari ◽  
Ahmed Kareem Abd ALhusain
Keyword(s):  
Density Functional Theory ◽  
Complex Formation ◽  
Dft Calculations ◽  
Molecular Orbital ◽  
Density Functional ◽  
Functional Theory ◽  
Complex Models ◽  
Complex Formations

A model of OC20 fullerene-oxide (FO) was investigated in this work for adsorbing the ammonia (NH3) substance by the hypothesis of formations of bimolecular complexes of the two substances. To affirm such hypothesis, the models of singular NH3 and FO were optimized to reach the minimized energy structures and all possibilities of their interactions configurations were examined. As a consequence, three NH3@FO bimolecular complex models were obtained for reaching the point of complex formations. Details of interactions indicated both direct and indirect contributions of the oxidized region of FO to interactions with both H and N atomic sites of NH3. In this regard, CPLX3 with two types of H. . . O and N. . . C interactions was seen to be at the highest strength of adsorption and complex formation in comparison with CPLX1 and CPLX2 models including only one interaction of each of H. . . O and N. . . C type, respectively. Moreover, the obtained electronic molecular orbital features revealed the sensor function of FO material versus the NH3 substance. As a consequence, the hypothesis of NH3@FO complexes formation was affirmed with two proposed functions of removal and detection for the investigated FO material. All results of this work were obtained by details through performing density functional theory (DFT) calculations.

Iron Chelation by thiocytosine: Investigating electronic and structural features for describing tautomerism and metal chelation processes

2021 ◽  
pp. 1-8
Author(s):  
Azadeh Jafari Rad ◽  
Maryam Abbasi ◽  
Bahareh Zohrevand
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Molecular Orbital ◽  
Density Functional ◽  
Biological Systems ◽  
Iron Chelation ◽  
Structural Features ◽  
Metal Chelation ◽  
Functional Theory

This work was performed regarding the importance of iron (Fe) chelation for biological systems. This goal was investigated by assistance of a model of thiocytosine (TC) for participating in Fe-chelation processes. First, formations of tautomeric conformations were investigated to explore existence of possible structures of TC. Next, Fe-chelation processes were examined for all four obtained tautomers of TC. The results indicated that thiol tautomers could be seen at higher stability than thio tautomers, in which one of such thiol tautomers yielded the strongest Fe-chelation process to build FeTC3 model. As a consequence, parallel to the results of original TC tautomers, Fe-chelated models were found to be achievable for meaningful chelation processes or sensing the existence of Fe in media. Examining molecular orbital features could help for sensing purposes. The results of this work were obtained by performing density functional theory (DFT) calculations proposing TC compounds suitable for Fe-chelation purposes.

Ab initio Study of Configurational and Conformational Properties of Cyclodeca-1,2,4,6,7,9-Hexaene and Cyclodeca-1,2,4,6,8,9-Hexaene†

2003 ◽  
Vol 2003 (7) ◽  
pp. 384-385 ◽  
Author(s):  
Davood Nori-Shargh ◽  
Nasrin Sarogh-Farahani ◽  
Saeed Jameh-Bozorghi ◽  
Farzad Deyhimi ◽  
Mohammad-Reza Talei Bavil Olyai ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Density Functional ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Conformational Properties

Ab initio molecular orbital and density functional theory (DFT) calculations, used to calculate the structure optimisation and configurational features of cyclodeca-1,2,4,6,7,9-hexaene (1) and cyclodeca-1,2,4,6,8,9-hexaene (2), showed that the important structures in compound 1 are: RZRZ ( D2 symmetry), RZSZ ( C2h symmetry) and for compound 2 are: RSZZ ( C1 symmetry), RRZZ ( C2 symmetry).

Structure and electronic properties of GaN tubelike clusters and single-walled GaN nanotubes

2015 ◽  
Vol 29 (17) ◽  
pp. 1550116 ◽  
Author(s):  
Liren Liu ◽  
Yanbo Zou ◽  
Hengjiang Zhu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Density Functional ◽  
Frontier Molecular Orbital ◽  
Structural Units ◽  
Functional Theory ◽  
Size Dependent ◽  
Molecular Orbital Surfaces

Extensive studies of the geometric structures, stabilities and electronic properties of gallium nitride (GaN)n tubelike clusters and single-walled GaN nanotubes (GaNNTs) were carried out using density-functional theory (DFT) calculations. A family of stable tubelike structures with Ga–N alternating arrangement was observed when n≥8 and their structural units (four-membered rings (4MRs) and six-membered rings (6MRs)) obey the general developing formula. The size-dependent properties of the frontier molecular orbital surfaces explain why the long and stable tubelike clusters can be obtained successfully. They also illustrate the reason why GaNNTs can be synthesized experimentally. Our results also reveal that the single-walled GaNNTs, which as semiconductors with a large bandgap, can be prepared by using the proper assembly of tubelike clusters.

scholarly journals Computational Investigating Fe-Doped Coronone Surface for Adsorption of Hydrogen Sulfide Gaseous Substance

2021 ◽  
Vol 12 (2) ◽  
pp. 1651-1659
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Sulfide ◽  
Complex Formation ◽  
Dft Calculations ◽  
Density Functional ◽  
Gas Adsorption ◽  
Structural Features ◽  
Functional Theory ◽  
Gaseous Substance ◽  
Adsorption Processes

Hydrogen sulfide (H2S) gas adsorption at the surface of iron (Fe)-doped model of coronene was investigated in this work by means of performing density functional theory (DFT) calculations. First, pure coronene and Fe-doped models were examined regarding the electronic and structural features. Next, different starting positions of H2S molecule at the surface were examined during optimization processes yielded two conformational relaxations of H2S-A and H2S-B models. Various features of molecular and atomic scales were evaluated for the optimized modes to describe details of such adsorption processes, in which the results introduced the H2S-A model more proper for the complex formation of H2S and Fe-doped coronene. Interestingly, variations of molecular orbital levels could help diagnose opportunities for detecting the H2S adsorbed model in addition to determining each of the A and B models. Consequently, a Fe-doped coronene surface could be proposed for proper adsorption of H2S gaseous substance with removal and diagnosis purposes.

On the Nature of Halide-Water Interactions: Insights from Many-Body Representations and Density Functional Theory

2019 ◽  
Author(s):  
Brandon B. Bizzarro ◽  
Colin K. Egan ◽  
Francesco Paesani
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Molecular Orbital ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Interaction Energies ◽  
Many Body ◽  
Functional Theory

<div> <div> <div> <p>Interaction energies of halide-water dimers, X<sup>-</sup>(H<sub>2</sub>O), and trimers, X<sup>-</sup>(H<sub>2</sub>O)<sub>2</sub>, with X = F, Cl, Br, and I, are investigated using various many-body models and exchange-correlation functionals selected across the hierarchy of density functional theory (DFT) approximations. Analysis of the results obtained with the many-body models demonstrates the need to capture important short-range interactions in the regime of large inter-molecular orbital overlap, such as charge transfer and charge penetration. Failure to reproduce these effects can lead to large deviations relative to reference data calculated at the coupled cluster level of theory. Decompositions of interaction energies carried out with the absolutely localized molecular orbital energy decomposition analysis (ALMO-EDA) method demonstrate that permanent and inductive electrostatic energies are accurately reproduced by all classes of XC functionals (from generalized gradient corrected (GGA) to hybrid and range-separated functionals), while significant variance is found for charge transfer energies predicted by different XC functionals. Since GGA and hybrid XC functionals predict the most and least attractive charge transfer energies, respectively, the large variance is likely due to the delocalization error. In this scenario, the hybrid XC functionals are then expected to provide the most accurate charge transfer energies. The sum of Pauli repulsion and dispersion energies are the most varied among the XC functionals, but it is found that a correspondence between the interaction energy and the ALMO EDA total frozen energy may be used to determine accurate estimates for these contributions. </p> </div> </div> </div>

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

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