Interaction of B12N12 nano-cage with cysteine through various functionalities: A DFT study

Javan, Masoud Bezi; Soltani, Alireza; Lemeski, E. Tazikeh; Ahmadi, Afsaneh; Rad, Sahar Moazen

doi:10.1016/j.spmi.2016.08.035

Cited by 38 publications

(8 citation statements)

References 54 publications

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“…Therefore, APG can approach the nanocage walls via its O atoms. Also, range of calculated frequencies for B 12 N 12 and APG are from 321.19 to 1446.82 cm −1 and 30.51 to 3833.96 cm −1 , respectively that are close to references,‐ showing that the structures are stable.…”

Section: Resultssupporting

confidence: 77%

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

2020

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Adsorption and antiradical activity of apigenin on the surface of B12N12 nanocluster has been investigated by using density functional theory (DFT) within B3PW91‐D and M06‐2X−D methods. Adsorption values and analysis of topologies showed that the molecule has chemisorbed to the nanocluster surface and induces significant changes in electronic properties of the fullerene. Antioxidative activities of the APG and APG/B12N12 complex have been investigated using the M06‐2X−D level of theory based on the hydrogen atom transfer (HAT), single electron transfer followed by proton transfer (SET‐PT) and sequential proton loss electron transfer (SPLET). For this purpose, the bond dissociation enthalpy (BDE), ionization potential (IP), proton dissociation enthalpy (PDE), proton affinity (PA) and electron transfer enthalpy (ETE) values were calculated in gas, benzene, ethanol, and water phases to better understand the antioxidative properties of the investigated compounds. The results showed that in the gas and the solvent phases, the BDE and IP values of APG are slightly smaller than those of APG/B12N12 complex. Also, in gas and the phases, the PA values of APG/B12N12 complex are much smaller than those of APG especially in the gas and benzene phases. This work confirms the adsorption of APG on B12N12 nanocluster would enhance the antiradical activity of the APG.

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Section: Resultssupporting

confidence: 77%

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

2020

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“…Recently a broad variety of investigations have been made on the electrical and structural properties of BN nanoclusters. In some reports interactions of BN nanoclusters with different functional groups of amino acids have been explored theoretically. − The interaction of the noncovalent functionalization of BN nanostructure with various aromatic molecules has also been investigated by Zhao and Ding . There are numerous examples where B 12 N 12 nanoclusters are used as a nanosensor for detection of different molecules. , Some studies revealed that by modification of the surface of B 12 N 12 nanocluster it can be effectively used as a drug carrier, in cell imaging, in immunosensing, etc. , In some reports surfaces of nanoclusters have been modified with chemical functional groups to enhance various properties.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups

Sutradhar

Misra

2021

J. Phys. Chem. A

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The influence of donor−acceptor (D−A) groups on the nonlinear optical (NLO) property of B 12 N 12 functionalized nanocluster has been investigated by density functional theory. We study the effect of bonding of three electron acceptor ligands (CN, COOH, and NO 2 ) and three donor ligands (NH 2 , N(CH 3 ) 2 , and PhNH 2 ) positioned at opposite ends of B 12 N 12 nanocluster in the gas phase. The result reveals that the complexation of D−A groups on the B 12 N 12 nanocluster is energetically favorable and significantly narrowed the HOMO−LUMO gaps. The functionalization of D−A groups lead to an extremely large first hyperpolarizability value. Our survey reports the strongest NLO responses found in PhNH 2 −B 12 N 12 −PhCN cluster (1882.47 × 10 −30 esu), whereas centrosymmetric B 12 N 12 cluster yields a zero hyperpolarizability value. Designed systems are analyzed through the HOMO−LUMO gap, frontier molecular orbital, hyperpolarizability, Δr index, transition dipole moment density, density of states (DOS), and molecular electrostatic potential. The obtained results are well correlated with the computed absorption spectra of the molecule. The results demonstrate that phenyl ring incorporated D−A groups amplify the NLO response to a larger extent. The significant first hyperpolarizability arises due to charge transfer from the donor to the acceptor moiety. As a whole, this theoretical work provides a direction to researchers that the right choice of substitution can considerably impact the nonlinear optical property of BN nanoclusters.

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“…The total hyperpolarizability, 45 The values of ∆H, ∆S and ∆G were calculated as 65.4454, 38.078 and…”

Section: Analysis Of Nlo Parametersmentioning

confidence: 99%

Enhancing the Light Harvesting Efficiency, Open Circuit Voltage And Stability of Molybdenum Doped (Zno)6 Nanocluster in Dye-Sensitized Solar Cells: A DFT Study

Dheivamalar¹,

Banu²

2018

Orient. J. Chem

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In this study, the electronic and structural properties of drum structured Mo-doped Zn6O6 (MoZn5O6) cluster as the π conjugated bridging in the dye-sensitized solar cells (DSSC) were compared with its pristine form by density functional theory (DFT) calculations under Gaussian 09 Program. The frontier molecular orbital study was explored to determine the charge transport characteristics of donor-acceptor moieties over the entire visible range and the electron injection from the valence band (LUMO) orbital to the conduction band (HOMO) orbital of MoZn5O6. The energy gap (Eg), binding energy (EB), global reactivity descriptors, thermodynamic parameters and the dipole moment were also calculated for MoZn5O6 and compared with Zn6O6. The density of states (DOS) of MoZn5O6 material was investigated to demonstrate the importance of d orbital of Mo atom in hybridization. To examine the charge distribution, Mulliken atomic charge distribution and molecular electrostatic potential (MEP) were analyzed. A spectroscopic study was included for the better perception of the interaction of Mo with Zn6O6 cluster. The increased value of the first-order hyperpolarizability of MoZn5O6 from its pure clustermanifests the MoZn5O6 is a better candidate with the superior nonlinear optical property. The analysis of UV-Vis spectra through the time-dependent density functional theory (TD-DFT) discovers that the MoZn5O6 has larger light harvesting efficiency (LHE) which influences the higher photon to current conversion efficiency. As a result, the valence band (LUMO) of MoZn5O6 is intense than the conduction band (HOMO) of MoZn5O6 making an increase in the open circuit voltage (VOC) and hence it confirms that the MoZn5O6 material can be a used in photovoltaic applications.

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Interaction of B12N12 nano-cage with cysteine through various functionalities: A DFT study

Cited by 38 publications

References 54 publications

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups

Enhancing the Light Harvesting Efficiency, Open Circuit Voltage And Stability of Molybdenum Doped (Zno)6 Nanocluster in Dye-Sensitized Solar Cells: A DFT Study

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Interaction of B12N12 nano-cage with cysteine through various functionalities: A DFT study

Cited by 38 publications

References 54 publications

Improvement of Antioxidative Activity of Apigenin by B12N12 Nanocluster: Antioxidative Mechanism Analysis

Improvement of Antioxidative Activity of Apigenin by B12N12 Nanocluster: Antioxidative Mechanism Analysis

Theoretical Study on the Nonlinear Optical Property of Boron Nitride Nanoclusters Functionalized by Electron Donating and Electron Accepting Groups

Enhancing the Light Harvesting Efficiency, Open Circuit Voltage And Stability of Molybdenum Doped (Zno)6 Nanocluster in Dye-Sensitized Solar Cells: A DFT Study

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Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis

Improvement of Antioxidative Activity of Apigenin by B₁₂N₁₂ Nanocluster: Antioxidative Mechanism Analysis