in this paper geometry optimization of two ionic complexes such as cr042-gly+1, and mo042- gly+i have been carried out at the hf and b3lyp levels oftheory with 6-31g* basis set in the gas phase. moreover, chemical shift andnatural bond of orbital (nbo) of these compounds have been obtainedusing nmr and nbo methods. finally, the obtained theoretical results werecompared with each other.

A novel phenoxo-bridged zinc complex, [Zn2(L)µ(O-O)2H2OCl2] [L= deprotonated salen ligand, 2,2?-((1E,1?E)-((2,2-dimethylpropane-1,3-diyl)bis(azaneylylidene))bis(methaneylylidene))diphenol), was reported. The title complex characterized by elemental analyses, single crystal X-ray crystallography, spectroscopic studies, and thermogravimetric analysis. structure analysis reveals the coordination o...

Two very different quantum mechanically based energy decomposition analyses (EDA) schemes are employed to study the dominant energy differences between the eclipsed and staggered ferrocene conformers. One is the extended transition state (ETS) based on the Amsterdam Density Functional (ADF) package and the other is natural EDA (NEDA) based in the General Atomic and Molecular Electronic Structur...

This work reports a systematical study highlighting the impact of substrate induced stress as key parameter for electrical performance and phase transition temperatures (K,Na)NbO 3 polycrystalline thin films.

N–((2–Acetylphenyl)carbamothioyl)benzamide has been synthesized and characterized. The molecular conformation of the investigated compound is stabilized by C16–H16B⋅⋅⋅O2i (i: 1+x, y, z) intermolecular C14–H14⋅⋅⋅S1, N2–H2⋅⋅⋅O2, N2–H2⋅⋅⋅O1 intramolecular H–bonds. All DFT calculations have implemented at B3LYP level with 6–311G(d,p) basis set. optimized structure parameters compared experimental o...

the methamphetamine has been studied theoretically at the mp2 [1]/6-31g[2] level in gas phase.methamphetamine has been investigated via nmr, frequencies calculation and nbo analysis. thestructure of methamphetamine was designed primarily using of chem. bio draw and it geometry hasbeen optimized at the mp2/6-31g computational level. the present work consists the study of themethamphetamine repor...

In this paper, is calculated structural optimization and interactions on surface nanotubes (AlN,CNT) and phosgene. Based on the optimized ground state geometries using B3LYP/6-31G* method, the NBO analysis of donor-acceptor (bondanti bond) interactions revealed that the stabilizationenergies associated with the electronic delocalization.

Fast oxide-ion conductivity in Bi 3.9 Sr 0.1 NbO 8? ? Cl is reported for the first time, and this oxide stable under a reducing atmosphere.