in the present study, the interactions of three different lithium species li+, li3+ and ch3li with several different sites of the most stable tautomers of dna nucleo-bases are presented. this investigation is based on the results of thermochemical properties, quantum theory of atoms in molecules (qtaim) and natural bond orbital (nbo) analysis, obtained at b3lyp/6-311++g(d,p) level of theory. th...

topological analysis has been performed on the total electron density of the two forms of ozonemolecule,c2v and d3h ,to investigate the nature of chemical bonds ,molecular structure , atomiccharges and electrical properties. while these concepts have been completely discussed usingclassical models the emphasize in this work is based on quantum theory of atoms in molecules(qtaim). because the d3...

in this article, theoretical studies on the selective complexation of the halide ions (f¯, cl¯ and br¯) and ion pairs (na+f¯, na+cl¯ and na+br¯) with the cyclic nano-hexapeptide (cp) composed of l-proline have been performed in the gas phase. in order to calculate the dispersion interaction energies of the cp and ions, dft-d3 calculations at the m05-2x-d3/6-31g(d) level was employed. based on t...

dft and qtaim computations have been performed on numbers of pure nitrogen cluster speciesi.e. nn (n = 4, 6) for investigating the structure and bonding. this study is critical since thesemolecules have been nominated as the good synthetic targets of high energy materials (hem).0nthe other hand the decomposition mechanism is closely depends on the bonding pattern. thislatter concept was searche...

the x-ray charge density analysis of a hydroxynaphthoquinnne derivative was obtained by multipolar hansen-coppens formalism refinement through high resolution x-ray diffraction data at 100(1) k. the molecularproperties of the title compound resulted from the combined experimental and the quantum theory of atoms inmolecules (qtaim) studies. the topological properties of the covalent bonds and of...

Ion molecules with general chemical formula as [Li(H2O)] (n=1,2,3), have been chosen as model species toinvestigate the chemical properties of hydrated lithium cations. The RHF(SCVS)/UGBS level of calculationhas been used for obtaining equilibrium geometries and Rho(r) functions (electron density distributions). By theaid of fundamental physical theorems implemented in Quantum Theory of Atoms i...

ion molecules with general chemical formula as [li(h2o)] (n=1,2,3), have been chosen as model species toinvestigate the chemical properties of hydrated lithium cations. the rhf(scvs)/ugbs level of calculationhas been used for obtaining equilibrium geometries and rho(r) functions (electron density distributions). by theaid of fundamental physical theorems implemented in quantum theory of atoms i...

In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent ...

in this study, the role of interaction of pi electrons on the strength of simultaneous σ-hole interactions (pnicogen, chalcogen and halogen bonds) is investigated using the quantum chemical calculations. x-ben||taz∙∙∙y1,y2,y3 complexes (x = cn, f, cl, br, ch3 , oh and nh2, taz= s-triazine and y1,y2 and y3 denotes ph2f, hsf, and clf molecules) is introduced as a model. the results show that inte...

A new, more flexible definition of fuzzy Voronoi cells is proposed as a computationally efficient alternative to Bader's Quantum Theory of Atoms in Molecules (QTAIM) partitioning of the physical space for large-scale routine calculations. The new fuzzy scheme provides atomic charges, delocalization indices, and molecular energy components very close to those obtained using QTAIM. The method is ...