DFT Studies of Single Lithium Adsorption on Coronene

Harismah, Kun; Mirzaei, Mahmoud; Moradi, Reza

doi:10.1515/zna-2017-0458

Cited by 17 publications

(6 citation statements)

References 33 publications

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“…Considering no target, structural properties of chemical substances could lead them to biological activities for drug design purposes, which is called ligand-based drug design (LBDD) [41]. To this aim, computational chemistry could provide in silico environment for drug design processes [42][43][44][45][46][47][48][49]. In agreement with the results up to now, hardness and softness (H and S) also indicate better properties for 5PF in comparison with F and 5MF, which reveals that 5PF could be employed for the reactivity purposes better than other two models.…”

Section: Resultsmentioning

confidence: 99%

Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives

2020

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The properties for 2(5H)-furanone and 2(5Methyl)-and 2(5Phenyl)furanone derivatives have been explored by computational chemistry approach. The subatomic unit calculations have been done to optimize the models and to evaluate their corresponding properties, in which several achievements have been seen for the investigated models. The energy levels of molecular orbitals indicated the importance of structural modifications for obtaining better electronic properties. To this aim, total energy, energy levels of the highest occupied and the lowest unoccupied molecular orbitals, energy gap, ionization positional, electron affinity, hardness, softness and dipole moment have been evaluated in addition to the original molecular weight and LogP parameters. The results revealed better reactivity and antioxidativity for 2(5Phenyl)furanone in comparison with two other models proposing it for various possible applications in biological systems. Moreover, hardness and softness properties were also seen more favorable for this model. As a conclusion, the importance of furanone could be very much increased regarding structural modification, which could be very well investigated by the computational chemistry approach.

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Section: Resultsmentioning

confidence: 99%

Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives

2020

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“…In future work, for improving adsorption ability, the effect of the different arrangements of carbon structures, such as pristine, fullerene-like cages and nanotubes may be studied. For instance; see the studies [37][38]. Moreover, another nanoparticles [39][40] may be studied for this subject.…”

Section: Discussionmentioning

confidence: 99%

DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption

Aslan

2022

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Carbon nanodots, one of the last members of the nanocarbon family, show superior properties, such as low-cost production, good conductivity, and optical properties, nontoxic behavior, high biocompatibility, and eco-friendly nature. Understanding the effect of metal doping on the modification of the electronic structure of carbon nanodots is critical for enlarging its potential applications. In the present study, in terms of structural, energetic, and electronic analyses, X-doped carbon nanodot structures (X = B, N, Si, Al, Co, Au, Pd, and Pt) and their SO2 adsorption abilities were examined comprehensively by employing DFT. Results depict that embedding the heavy impurity metals (Pd, Pt) to the nanodot structures does not improve the SO2 sensing ability of carbon nanodot materials relatively. However, the doping of the low concentrated metals to the carbon nanodots may be one of the best ways for enhancing the SO2 trapping ability of the carbon nanodot materials since the calculated results having high adsorption energy values indicate SO2 gas molecule is easily adsorbed on the surface of doped carbon nanodots. This means higher adsorption capability compared to pure ones. Thus, it is suggested that the doped carbon nanodots consisting of B, Si, and N impurity atoms may be good candidates for effective SO2 sensing (adsorptions).

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“…The exact magnitudes of CQ could be experimentally measured by nuclear quadrupole resonance (NQR) spectroscopy as an important technique in the category of nuclear magnetic resonance (NMR) [40]. Moreover, quantum chemical calculations could yield reliable atomic scale CQ properties for the investigating systems [41][42][43][44][45][46][47][48][49][50]. Fig.…”

Section: Methodsmentioning

confidence: 99%

Non-Covalent Interactions of N-(4-CarboxyPhenyl)Phthalimide with CNTs

Molaeian¹,

Davood²,

Mirzaei

2020

Adv. J. Chem. B

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Non-covalent interactions of N-(4-carboxyphenyl)phthalimide (CPP) with carbon nanotubes (CNTs) have been investigated to see the effects of interactions on the properties of CPP, which is a medicinal compound. Two models of (3,3) armchair and (6,0) zigzag CNTs have been considered in this work. All structures have been optimized by density functional theory (DFT) calculations to evaluate the corresponding properties. Moreover, quadrupole coupling constants (CQ) have been evaluated at the atomic scale for the optimized structures. The results yielded stabilized CPP@CNT hybrids by effects of hybridization on the properties of both of CPP and CNT counterparts. The CQ parameters also indicate that the carbon atoms are very much important to detect the type of CNT whereas other atoms showed almost the same effects at the same situations. As a result, the CPP could be very well hybridized with the CNT through non-covalent interacting system.

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DFT Studies of Single Lithium Adsorption on Coronene

Cited by 17 publications

References 33 publications

Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives

Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives

DFT Based Material Computations of Metal-doped and Pure Carbon Nanodots for Examining their Enhancement of Sulfur Dioxide Adsorption

Non-Covalent Interactions of N-(4-CarboxyPhenyl)Phthalimide with CNTs

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