The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study

Soltani, Alireza; Baei, Mohammad T.; Mirarab, Mehdi; Sheikhi, Masoome; Lemeski, E. Tazikeh

doi:10.1016/j.jpcs.2014.05.005

Cited by 40 publications

(7 citation statements)

References 39 publications

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“…Then, we calculated the 1 H NMR chemical shifts using the G3MP2, LC‐ωPBE, MP2, and B3LYP methods with the 6‐311 + G** basis set for the title compounds ( 5a , 5b , and 5c ) and 13 C NMR . The electronic properties included energy of the highest occupied molecular orbital ( E HOMO ), energy of the lowest unoccupied molecular orbital ( E LUMO ), HOMO‐LUMO energy gap (Δ E ), E LUMO , natural charges, and molecular properties . The optimized molecular structure and HOMO and LUMO surfaces were visualized using GaussView 03 program…”

Section: Methodsmentioning

confidence: 99%

Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO₃)₂.2H₂O as a novel catalyst and theoretical study of synthesized compounds

Biroon

Shajari

Yahyaei

2020

Journal of Heterocyclic Chem

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The one‐pot three‐component synthesis for the preparation of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones through condensation of phthalimide, hydrazine monohydrate, dimedone, and aromatic aldehydes in the presence of a novel catalytic amount of ZrO(NO3)2.2H2O at reflux conditions in water has been reported. Quantum theoretical calculations for the three structures of compounds (5a, 5b, and 5c) were performed using the G3MP2, LC‐ωPBE, MP2, and B3LYP methods with the 6‐311 + G** basis set. After optimizing the structures, geometric parameters were obtained and experimental measurements were compared with the calculated data. The structures of the products were confirmed by IR, 1H NMR, 13C NMR, and elemental analysis. IR spectra data and 1H NMR and 13C NMR chemical shifts computations of the 1H‐indazolo[1,2‐b]phthalazine‐1,6,11(13H)‐trione derivatives in the ground state were calculated. Frontier molecular orbitals, total density of states, thermodynamic parameters, and molecular electrostatic potentials of the title compounds were investigated by theoretical calculations. Molecular properties such as the ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (μ), and electrophilicity (ω) were investigated for the structures. Consequently, there was an excellent agreement between experimental and theoretical results.

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Section: Methodsmentioning

confidence: 99%

Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO₃)₂.2H₂O as a novel catalyst and theoretical study of synthesized compounds

Biroon

Shajari

Yahyaei

2020

Journal of Heterocyclic Chem

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“…The reported adsorption energy values in Table 1, were calculated via equation 2. As can be seen from the Table, this parameter is considerably negative for all of the configurations, therefore, it can be deduced that the adsorption process of tetryl is experimentally feasible [26][27][28][29][30][31][32][33][34][35][36]. Therefore, this nanostructure can be applied for the removal of this nitroaromatic contaminant from the environmental specimens.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…On the other hand, boron nitride cage (Figure 1 (b)) is a nanostructure with prominent traits such as high thermal stability, low dielectric constant, great thermal conductance, oxidation resistance, specific surface/area ratio and superb structural stability that make it a suitable adsorbent for the removal of various contaminants and an ideal candidate for the detection of various analytes. Accordingly, the adsorption of HCN, OCN -, amphetamine, proline amino acid and N2O on the surface of boron nitride cage has been evaluated [28][29][30][31][32][33][34][35][36][37][38].…”

Section: Graphical Abstract Introductionmentioning

confidence: 99%

Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study

Sarvestani

Ahmadi

2020

Chem. Methodol.

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In this study, the adsorption of tetryl on the surface of boron nitride cage was evaluated by density functional theory. For this purpose, the structures of tetryl, B12N12, and the tetryl-B12N12 complexes were geometrically optimized. Then, IR and frontier molecular orbital calculations were performed on them. The calculated adsorption energies, Gibbs free energy changes (ΔGad), adsorption enthalpy changes (ΔHad) and thermodynamic equilibrium constants (Kth) revealed that the adsorption process of both explosives is experimentally feasible, spontaneous, exothermic and nonequilibrium. The specific heat capacity values (CV) showed that the heat sensitivity has been significantly reduced in the tetryl complexes with B12N12. The NO and C-N bond lengths and the density values demonstrated that tetryl-derived products with boron nitride cage have higher explosive velocity and blasting pressure in comparison to the pure blasting materials without B12N12. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied and the results proved that boron nitride cage is an ideal electroactive sensing material in order to fabricate novel sensors for the determination of tetryl.

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“…According to the results, after binding with fullerene the dipole moment except for I-Isomer, for other Isomers have increased. Therefore, fullerene derivatives with Cytarabine are more soluble in water solvent than pure drug without substitution [28][29][30].…”

Section: C1-o1 C1-o2 C1-o3 C1-o4 C1-n1 C1-n2 C1-n3mentioning

confidence: 99%

Untitled

2020

Eurasian Chem. Commun.

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In this study, the adsorption of Cytarabine on the surface of C20 was evaluated by density functional theory. At first, the structures of fullerene, drug, and their complexes were optimized, geometrically. Then, IR and frontier molecular orbital computations were performed on them in the vacuum and aqueous phase. The calculated adsorption energies, Gibbs free energy changes (ΔGad) and adsorption enthalpy changes (ΔHad) revealed that the adsorption process of Cytarabine is experimentally feasible, spontaneous, exothermic and non-equilibrium. The effect of temperature on the adsorption process was also checked out and the results indicated that the optimum temperature for the interaction of fullerene with the drug is 298 ˚K. The frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential, and charge capacity were also studied and the results proved that C20 is an ideal electroactive sensing material for fabricating novel sensors for determination of Cytarabine. The values of dipole moment have also revealed that the bioavailability and biocompatibility of the drug have also improved after adsorbing on the surface of fullerene.

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The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study

Cited by 40 publications

References 39 publications

Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO₃)₂.2H₂O as a novel catalyst and theoretical study of synthesized compounds

Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO₃)₂.2H₂O as a novel catalyst and theoretical study of synthesized compounds

Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study

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The electronic and structural properties of BN and BP nano-cages interacting with OCN−: A DFT study

Cited by 40 publications

References 39 publications

Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO3)2.2H2O as a novel catalyst and theoretical study of synthesized compounds

Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO3)2.2H2O as a novel catalyst and theoretical study of synthesized compounds

Adsorption of Tetryl on the Surface of B12N12: A Comprehensive DFT Study

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Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO₃)₂.2H₂O as a novel catalyst and theoretical study of synthesized compounds

Green and efficient synthesis of 1H‐indazolo[1,2‐b] phthalazine‐1,6,11(13H)‐triones using ZrO(NO₃)₂.2H₂O as a novel catalyst and theoretical study of synthesized compounds