Using molecular dynamics calculations, we investigate the absorption of a C(60) molecule in a (10,10) nanotube either through the open end or a large defect in the tube wall as possible scenarios for the hierarchical self-assembly of (C(60))(n)@(10,10) "nano-peapods." We find the absorption through a defect to be significantly more efficient than the end-on absorption. This process occurs most ...

An experimental and theoretical investigation on the chemical reactivity of fullerene cations (Cn+, n = [36, 60]) with amino acid molecules (e.g., isoleucine, C6H13NO2) is performed. The results show that, in gas phase, can react to form fullerene/amino cluster high efficiency. formation rate constants for ion–molecule collision reactions between isoleucine are estimated under pseudo-first-orde...

A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like surface. Reconstruction of the ideal fullerene geometry results in the formation of crown atoms surrounded by π-bonded dimer pairs. This model yields unique struct...

cu2o nanoparticles were synthesized by thermal treatment in liquid paraffin without any inert gas protection using nano structures of schiff base copper (ii) complex (1) as precursor. liquid paraffin was used as solvent and reductant. span 80 was applied to control the morphology of cuprous oxide nanoparticles. the nano structure of the complex was characterized by x-ray diffraction measurement...

Enantioenriched secondary allylic carbamates have been deprotonated with sBuLi and reacted with boronic esters. In contrast to other electrophiles, high α-selectivity was observed and the boronate complexes were formed with almost complete retention of stereochemistry. The boronate complexes underwent a stereospecific 1,2-migration leading to tertiary allylic boronic esters with high er (>98:2)...

In this research at the first fluoxetine drug and its fullerene derivative were optimized. NBO calculations and NMR for the complexes were carried out at the B3LYP/6-31G*quantum chemistry level. Different parameters such as energy levels, the amount of Chemical Shift in different atoms, the amount of HOMO/LUMO, chemical potential (µ ), chemical hardness (η), Thermodynamic Properties was determi...