Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G(d,p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PC...

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...

importance of covalent bonded two-dimensional monolayer nanostructures and also hydrocarbons is undeniably responsible for creation of new fascinating materials like polyphenylene polymer, a hydrocarbon super honeycomb network, so-called porous graphene. the mechanical properties of porous graphene such as its young’s modulus, poisson’s ratio and the bulk modulus as the determinative properties...

tetrahedrane is most strained and the smallest cage compound. it attracts organic chemists because ofits unusual bonding nature and highly symmetrical structure. however, many efforts to isolate theparent tetrahedrane have been unsuccessful because of the high reactivity and very short lifetimecaused by the strain in this molecule. modeling of molecules for determination of structuralproperties...

in this paper, we used quantum chemical approach to shed light on the catalytic mechanism of γ-carbonic anhydrase (γ-ca) to convert carbon dioxide to bicarbonate ion. density functional theory (dft) using b3lyp and ub3lyp functional and three split-valance including 6-31g*, 6-311g** and 6-311++g** basis sets were used to calculate the details of electronic structure and electronic energy of act...

for analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-c7 x2 (xy) and c60– xylometozolin-c65-x2 (fxy), first got energies of highest occupied molecular orbital (homo) and lowest unoccupied molecular orbital (lumo) by using nbo analyze in gaussian 03 software. then, occupancy parameter, gap of energy, and δnmax were calculated   by support of...

palladium (ii) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. during the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-markovnikov). in this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (mvk), being catalyzed by pd, has been theoretically investigated in detail. using quantum mechanical approach,...