Influence of Aluminum, Gallium, Indium- Doping on the Boron-Nitride Nanotubes (BNNTs) investigated with density functional theory (DFT) and Hartreefock (HF) methods. For this purpose, the chemical shift of difference atomic nucleus was studied using the gauge included atomic orbital (GIAO) approch. In the following, structural parameter values, electrostatic potential, thermodynamic parameters,...

The energy of the frontier molecular orbitals and reactivity indices such as chemical potential, hardness, and electrophilicity of neutral and charged molecules have been investigated in aqueous solution using explicit model for the solvent with the sequential Monte Carlo/quantum mechanics methodology. The supermolecular structures of the solute-solvent system were generated by Monte Carlo simu...

Abstract Nitronate anions, formally generated by ?-deprotonating the corresponding nitroalkanes, are highly nucleophilic and versatile intermediates in many carbon–carbon bond-forming reactions. In contrast, silyl nitronates ambiphilic react, at same carbon atom, with both electrophiles nucleophiles. However, while their nucleophilicity has been well exploited catalytic enantioselective reactio...

A theoretical study of 3-(4-Chlorophenyl)-1,1-dimethylurea and its protonated isomers has been carried out, to emphasize the experimental results electrostatic interactions in herbicide models, for investigating implications taking place on structural parameters starting from gaseous phase aqueous one. It found that functionalized structure gives us three targets. The calculations performed bot...

with the aim of recognizing the steric effects on the silylenic r2c6h6si structures, dft calculationsare carried out on 8 structures of r2c6h6si (where r is hydrogen (h), methyl (me), isopropyl (i-pro),and tert-butyl (tert-bu)). these species are at either triplet (t) or singlet (s) states. singlet–tripletenergy separations ( me (20.32) > t-bu (15.92).all singlet states of r2c6h6si, are more st...

purpose: to evaluate the effect of fullerene on chemical properties of naphazoline drug in   water by density functional theory (dft) methods.   materials and methods: naphazoline belongs to the imidazoline class of sympathomimetics.   the present study on naphazoline drug and its fullerene connected form were carried out using   computerized calculations of gaussian program in b3lyp/6-31g leve...

Using the Computational methods, the interaction effect of Tyrosine Amino acid on Graphene wasinvestigated. For this purpose, the Density Functional Theory (DFT) in the ground state of 6-31Gwas used, and the interaction effects of Tyrosine on Graphene was investigated through attachmentto three different base positions. Different parameters such as energy levels, the amount ofChemical Shift in ...

There is a growing interest in probing the mechanism of catalytic transformations effected by non-heme iron-oxo complexes as these reactions set a platform for understanding the relevant enzymatic reactions. The ortho-hydroxylation of aromatic compounds is one such reaction catalysed by iron-oxo complexes. Experimentally [Fe(II)(BPMEN)(CH3CN)2](2+) (1) and [Fe(II)(TPA)(CH3CN)2](2+) (2) (where T...

A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...