a quantum chemical investigation was carried out to study the properties of intermolecular f•••f, br•••br and br•••o interactions in crystalline 1-bromo-2,3,5,6-tetrafluoro-nitrobenzene (bfnb). this system was selected to mimic the halogen-halogen as well as halogen bonding interactions found within crystal structures as well as within biological systems. we found that fluorine atoms have weak ...

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 importance of constructing the appropriate green function to solve a wide range of problems inelectromagnetics and partial differential equations is well-recognized by those dealing with classical electrodynamics and related fields. although the subject of obtaining the green function for certain geometries has been extensively studied and addressed in numerous sources, in this paper a syst...

electrostatic potential as well as the local volume charge density are computed for a macromolecule by solving the poisson-boltzmann equation (pbe) using the finite element method (fem). as a verification, our numerical results for a one dimensional pbe, which corresponds to an infinite-length macromolecule, are compared with the existing analytical solution and good agreement is found. as a ma...

the effects of substituents on the symmetry and the nature of halogen bonds in [n∙∙∙x∙∙∙n]+-type systems are presented for the yc5h4n∙∙∙x∙∙∙nc5h5 (y = no2, cn, h, ch3, och3, oh, nh2, x = cl, br, i) complexes. some structural parameters, energy data and electronic properties were explored with the density functional theory (dft) calculations. in addition, electrostatic potentials were used in es...

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...