Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response

Kosar, Naveen; Shehzadi, Kiran; Ayub, Khurshid; Mahmood, Tariq

doi:10.1016/j.jmgm.2020.107573

Cited by 73 publications

(28 citation statements)

References 66 publications

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“…23 Excess electron compounds can be designed by doping any complexant with alkali metals, 24,25 alkaline earth metals, 26 transition metals 27,28 and superalkali clusters. 29,30 Superalkali clusters belong to the superatom clusters family and exhibit alkali-like characteristics with tunability in their electronic and geometric properties. 31 The term 'superalkalis' was rst time introduced by Gutsev and Boldyrev for Li 3 O, Li 2 F, NLi 4 etc.…”

Section: Introductionmentioning

confidence: 99%

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

2022

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Section: Introductionmentioning

confidence: 99%

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

2022

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“…The energy gap ( E g ) in isolated GDY is 7.03 eV, which is well consistent with the literature. [ 27,30,31 ] The E g reduces to 6.94, 6.91, and 6.98 eV in L 1 @GDY, L 2 @GDY, and L 3 @GDY complexes, respectively. The energy gap of GDY decreases upon complexation with Lewisite molecules, reflecting an increase in conductivity.…”

Section: Resultsmentioning

confidence: 99%

“…[ 28 ] Moreover, literature reveals that ωB97XD performs exceptionally well in similar graphdiyne‐based systems. [ 29–33 ] Among all the possible adsorption geometries, given in the Supporting Information (Figures S1–S3), only the most stable geometries (Figure 2) of three complexes are subjected for detailed analysis. The binding energies (E b ) of L n @GDY at different spin multiplicities are calculated using the expression below:

E_{b} = {(E_{italicLn @ italicGDY})}_{m} - E_{L} - E_{GDY}

In the above equation, E Ln@GDY , E L , and E GDY represent the energies of Lewisite adsorbed GDY, isolated Lewisite, and isolated GDY, respectively, where m represents the spin multiplicities.…”

Section: Computational Insightmentioning

confidence: 99%

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Khan

Sajid

Ayub

et al. 2020

J of Physical Organic Chem

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Promising sensor applications of graphdiyne for various gases and toxic molecules have extensively been studied; however, similar studies for the detection of chemical warfare agents (CWA) are not reported. Here, we report the adsorption of Lewisites (L1, L2, and L3), on graphdiyne nanoflake (GDY) using density functional theory (DFT) ωB97XD/6‐31+G (d,p) method. Our results show that Lewisite molecules are preferably physiosorbed at the triangular portion of GDY nanoflake. In particular, the binding of L3 (3‐chlorovinyl arsine) on GDY nanoflake is thermodynamically favorable than L1 (1‐chlorovinylarsonous dichloride) and L2 (2‐chlorovinylarsonous chloride). Symmetry adopted perturbation theory (SAPT0) analysis reveals that the least contribution of repulsive exchange component is present in case of L2@GDY complex. Further, the smallest HOMO‐LUMO energy gap, appreciable charge transfer (NBO), and largest red shift in ultraviolet‐visible (UV‐Vis) spectrum are also in accord with the higher %sensitivity of graphdiyne toward L2. Quantum theory of atom in molecule (QTAIM) analysis is performed to get insight into the noncovalent interactions. Therefore, it is predicted that the sensitivity of GDY nanoflake is potentially high for Lewisite especially for L2.

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“…Finally, to expand the study of applicability beyond of the biological use of the amentoflavone, the calculation of the nonlinear optical (NLO) properties, the total dipole moment (μ tot , equation 18), the total polarizability (α tot , equation 19), the parameters Δα (equation 20), and β 0 (equation 21), were done using the exchange-correlation hybrid functional B3LYP, the short-range hybrid functional CAM-B3LYP [54,55], and the two long-range hybrid functional LC-BLYP [56] and the ωB97XD [57] with methanol as an implicit solvent for each DFT functional. To evaluate the nonlinear optical properties, the urea molecule was used as reference and it was optimized at B3LYP/6-311þþG(d,p) in methanol as an implicit solvent and the NLO properties were computed using the same functional as for the amentoflavone.…”

Section: ¼ à E Homomentioning

confidence: 99%

Quantum computational investigations and molecular docking studies on amentoflavone

Marinho

Almeida-Neto

Marinho

et al. 2021

Heliyon

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Chagas disease is a neglected tropical disease caused by the protozoan parasite Trypanosoma cruzi, with approximately 6-7 million people infected worldwide, becoming a public health problem in tropical countries, thus generating an increasing demand for the development of more effective drugs, due to the low efficiency of the existing drugs. Aiming at the development of a new antichagasic pharmacological tool, the density functional theory was used to calculate the reactivity descriptors of amentoflavone, a biflavonoid with proven antitrypanosomal activity in vitro, as well as to perform a study of interactions with the enzyme cruzain, an enzyme key in the evolutionary process of T-cruzi. Structural properties (in solvents with different values of dielectric constant), the infrared spectrum, the frontier orbitals, Fukui analysis, thermodynamic properties were the parameters calculated from DFT method with the monomeric structure of the apigenin used for comparison. Furthermore, molecular docking studies were performed to assess the potential use of this biflavonoid as a pharmacological antichagasic tool. The frontier orbitals (HOMO-LUMO) study to find the band gap of compound has been extended to calculate electron affinity, ionization energy, electronegativity electrophilicity index, chemical potential, global chemical hardness and global chemical softness to study the chemical behaviour of compound. The optimized structure was subjected to molecular Docking to characterize the interaction between amentoflavone and cruzain enzyme, a classic pharmacological target for substances with anti-gas activity, where significant interactions were observed with amino acid residues from each one's catalytic sites enzyme. These results suggest that amentoflavone has the potential to interfere with the enzymatic activity of cruzain, thus being an indicative of being a promising antichagasic agent.

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Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response

Cited by 73 publications

References 66 publications

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Quantum computational investigations and molecular docking studies on amentoflavone

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Theoretical study on novel superalkali doped graphdiyne complexes: Unique approach for the enhancement of electronic and nonlinear optical response

Cited by 73 publications

References 66 publications

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Germanium-based superatom clusters as excess electron compounds with significant static and dynamic NLO response; a DFT study

Sensing of toxic Lewisite (L1, L2, and L3) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis

Quantum computational investigations and molecular docking studies on amentoflavone

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Sensing of toxic Lewisite (L₁, L₂, and L₃) molecules by graphdiyne nanoflake using density functional theory calculations and quantum theory of atoms in molecule analysis