نتایج جستجو برای: logP and electron delocalization
تعداد نتایج: 16879907 فیلتر نتایج به سال:
The synthesis and characterization of 1, 3-bis [(furan-2-yl) methylene] urea (BFMU) and 1, 3-bis [furan-2-yl) methylene] thiourea (BFMT) have been reported by our research team. The effects of solvents polarity on their electronic transition energies (HOMO-LUMO) and associated qualitative structure activity relationship parameters (i.e. log P, ionization energies and global hardness) were inves...
in this research we have studied the effect of some transition-metals (cu, ag and au) substitutions on two-electron reduction potential of flavins by application of dft method. all geometries have been optimized at blyp level of theory and “6-31+g** + lanl2dz” mixed basis set. the frequency job at the same method and basis sets has been performed to obtain gibbs free energy of compounds. it h...
in this thesis, a better reaction conditions for the synthesis of spirobarbiturates catalyzed by task-specific ionic liquid (2-hydroxy-n-(2-hydroxyethyl)-n,n-dimethylethanaminium formate), calcium hypochlorite ca(ocl)2 or n-bromosuccinimide (nbs) in the presence of water at room temperature by ultrasonic technique is provided. the design and synthesis of spirocycles is a challenging task becaus...
in this investigation the effect of external field on the electron density of nanostructures of cds, cdse, cdte, gaas and polymeric structure of three, four, five and six units of cds as a kind of nanosolar cells has been studied theoretically. as modeling this system in nanodimension, molecular structures has used. specific properties of molecular structures permit us to consider different sym...
in this thesis, a new optically active poly(amide-imide) (pai) was synthesized by the indirect polycondensation reaction of the l-phenylalanine based diacid chloride and 4,4?-diaminodiphenylether in the presence of triethylamine in n-methyl-2-pyrrolidone. the formation of pai was confirmed by ftir, 1h nmr and elemental analysis. in next step, the surface of titanium dioxide (tio2) nanoparticles...
amide-iminol tautomerism was studied for ionized oxamic acid (oa+•) in the gas phase using thedft method with the ub3lyp functional and various basis sets {6-31++g(d,p), 6-311+g(d,p), and augcc-pvdz}. among twenty tautomers-rotamers possible for oa+•, eleven isomers were found to bethermodynamically stable. similarly as for the neutral molecule, ionization (oa → oa+• + e) favors theamidization ...
Photo-induced charge transfer at molecular heterojunctions has gained particular interest due to the development of organic solar cells (OSC) based on blends of electron donating and accepting materials. While charge transfer between donor and acceptor molecules can be described by Marcus theory, additional carrier delocalization and coherent propagation might play the dominant role. Here, we d...
in this study, the adsorption of 4-hydroxy phenyl-azobenzene on the surface of (4, 0) zigzag open-end boron nitride nanotube (bnnt) has been investigated by quantum calculations. in order to find the preferred adsorption site, different positions and orientations were considered. the impacts of donor-acceptor electron delocalization on the structural and electronic properties and reactivity of ...
We show that the delocalization indices calculated within the framework of the quantum theory of atoms in molecules provide an excellent basis for the definition of a bond order in polycyclic aromatic hydrocarbons. We show that the two-electron information contained within the delocalization index can be estimated from the electron density at the bond critical point, a mapping that has no a pri...
Localization and delocalization indices derived in the framework of the quantum Atoms in Molecules theory have recently been used to analyze the electron-pair structure of closed-shell molecules. Here we report calculations of localization and delocalization indices for open-shell molecules at the Hartree-Fock (HF) level. Several simple doublet and triplet radical molecules are studied. In gene...
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