A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages

Baei, Mohammad T.; Taghartapeh, Mohammad Ramezani; Lemeski, E. Tazikeh; Soltani, Alireza

doi:10.1016/j.physb.2014.03.013

Cited by 82 publications

(22 citation statements)

References 46 publications

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“…All the geometrical relaxations and binding energy computations have been carried out using the GAMESS suite of program [23] at the level of density functional theory (DFT) at the Becke-3-Lee-Yang-Parr (B3LYP) method with 6-31G** basis set [24][25][26][27][28]. All the stable structures were fully optimized with optimization criteria (Max.…”

Section: Methodsmentioning

confidence: 99%

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Soltani

Sousaraei

Mirarab

et al. 2017

Journal of Saudi Chemical Society

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Section: Methodsmentioning

confidence: 99%

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Soltani

Sousaraei

Mirarab

et al. 2017

Journal of Saudi Chemical Society

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“…Refs. 71,72 In this contribution we report for the first time the application of more advanced methods, i.e. SAPT(DFT), MP2, and SCS-MP2, to complexes involving the BN-type nanostructures.…”

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confidence: 99%

Structure and Energetics of Complexes of B₁₂N₁₂ with Hydrogen Halides—SAPT(DFT) and MP2 Study

2015

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Molecular complexes of a fullerene analogue B12N12 with hydrogen halides (HCl, HBr, and HI) were studied with symmetry-adapted perturbation theory with density-functional theory applied for a description of monomers (SAPT(DFT)), Møller-Plesset theory to the second order (MP2), and its spin-component-scaled variant (SCS-MP2) in a limit of a complete basis set. For each halide five symmetry-distinct minimum structures of the complex have been found on the potential energy hypersurface, with interaction energies ranging from -6 to -18 kJ/mol. The natural bond orbital and the atom-in-molecules analysis of noncovalent bonds resulted in a division of these configurations into three categories: hydrogen-bonded, halogen-bonded, and those of a mixed type, involving simultaneously a hydrogen bonding and a π-hole bonding between halogen and boron atoms. A comparison of various approaches for the calculation of interaction energies shows that the SCS-MP2 supermolecular method gives results which are in a close agreement with SAPT(DFT), while the MP2 interaction energies are systematically more negative than the SAPT values. The ability of the B12N12 nanocage to bind hydrogen halides through several active sites on its surface puts under question the selectivity of the binding necessary in crystal engineering, especially for the hydrogen bromide and hydrogen iodide cases, which show small differences in stabilization energies for their minimum structures. The directionality of noncovalent bonds is explained on grounds of the anisotropy of some SAPT components, like electrostatics and induction, as well as by the σ-hole and π-hole models.

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“…118 The chemicalshielding tensors originating at sites of half-spin nuclei, magnetic nuclei, reveal important trends about the electronic properties at the sites of these nuclei. 119 The quantum chemical calculations yield the tensors in principal axes system (pas); 116-121 therefore, Eqs. (1)-(3) are used to evaluate the chemical shielding isotropic iso and chemical shielding anisotropic aniso parameters (Table III):…”

Section: Nuclear Magnetic Resonance Parametersmentioning

confidence: 99%

Adsorption of Microporous Silica Material (mcm-41) on Graphene Sheet as a Nano-Carrier

Shadmani

Monajjemi

Zare

2016

j comput theor nanosci

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In this work, we have investigated the MCM-41 (M41) adsorbed on the graphene sheet noncovalently and covalently using B3LYP/6-31G * and M05-2X/6-31G * * levels at different distances. The nuclear magnetic resonance (NMR) of 1 H and 13 C, 17 O and 29 Si has calculated by gauge independent atomic orbital (GIAO) method for M41G at 1.8, 2 and 2.3 Å. A study on the electronic properties, such as HOMO and LUMO energies, natural bond-orbital (NBO) analysis and properties structure, ChelpG have been performed by DFT methods. Density functional theory (DFT) calculations has done using GAMESS-US package of program.

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A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages

Cited by 82 publications

References 46 publications

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Structure and Energetics of Complexes of B₁₂N₁₂ with Hydrogen Halides—SAPT(DFT) and MP2 Study

Adsorption of Microporous Silica Material (mcm-41) on Graphene Sheet as a Nano-Carrier

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A computational study of adenine, uracil, and cytosine adsorption upon AlN and BN nano-cages

Cited by 82 publications

References 46 publications

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Interaction of CNCl molecule and single-walled AlN nanotubes using DFT and TD-DFT calculations

Structure and Energetics of Complexes of B12N12 with Hydrogen Halides—SAPT(DFT) and MP2 Study

Adsorption of Microporous Silica Material (mcm-41) on Graphene Sheet as a Nano-Carrier

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Structure and Energetics of Complexes of B₁₂N₁₂ with Hydrogen Halides—SAPT(DFT) and MP2 Study