The physical reason for aromaticity/antiaromaticity was determined. The conclusion was reached after interpreting Hobey's mathematical results that were given in the study of the energy difference between the one-dimensional linear and cyclic particles-in-a-box models. We first revealed that the Huckel theory and particles-in-a-box model are simply different ways of solving the same Schr6dinger...

we have performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped tio2 anatase nanoparticles as the adsorbents for removal and degradation of hydrazine molecules in the environment. we have presented the most stable adsorption configurations and examined the interaction of hydrazine molecule with these doped and undoped nanopa...

In the past several years a wide variety of molecules has been studied by means of the extended Htickel theory, which explicitly includes all overlaps between atomic orbitals and systematic guesses for the elements of the Hamiltonian matrix.1 These studies, in spite of their very approximate nature, have yielded a wealth of chemical information in terms of eigenvalues and eigenvectors: charge d...

Using two different molecular orbital methods which treat all valence electrons, namely extended Huckel theory and CNDO/2,a correlation has been found between the biological activity of cephalosporin derivatives and certain aspects of the electronic structure of the /3lactam ring. Electron populations of the carbonyl carbon and bond strength indices of both the carbonyl carbon-nitrogen bond and...

the density functional theory (dft) and the natural bond orbital (nbo) calculations basedmethod b3lyp/6-31g* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. formation energies of compounds,charges, the highest occupied molecular orbital (homo) and the lowest unoccupied molecular'orbital (lumo) and the homo-lumo ba...

in present study, the density functional theory (dft-b3lyp) method with svp basis set was used for optimizing and studying the electronic structural properties of cis and trans isomers of bis-(5-nitro-2h-tetrazolato-n2) tetraammine cobalt (iii) perchlorate (bncp) as powerful explosives at 298.15 k temperature and 1 atmosphere pressure. and also, natural bond orbital (nbo) population analysis an...