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...

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 degree of aromaticity of mono-substituted derivatives of benzene has beeninvestigated using a new index based on electric field gradient index, by using two mechanicalquantum methods with gaussian 03. two different basis sets have applied to study and theresults compared. this strategy has demonstrated that, due to violation of symmetry in have pisystems,how the degree of aromaticity can ha...

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...