A series of ternary and quaternary R-phase compounds in the Li−Mg−Zn−Al system are synthesized from pure elements in sealed Ta tubes with starting compositions based on the suggestions from electronic structure calculations using relative Mulliken populations to quantify the site preferences for the various elements. Single-crystal structural analyses reveal new R-phase compounds with various L...

Theoretical insights elucidate a series of active phosphonate esters application in preparation of Cephalosporin antibiotics’ intermediate. The B3LYP/6-311+G(d,p) method was employed to obtain the stable equilibrium geometries including comparing to the AE-active ester. It was found that the Ethyl-aminothiazoly Loximate (AT) molecule fragment is almost planar sheet, but it is almost perpendicul...

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...

Based on spin-polarized density functional theory (DFT) calculations, the interaction between nickel cluster decorated single-wall carbon nanotube (CNT) and CO molecule has been investigated. DFT calculations are performed with generalized gradient approximation (GGA) using Perdew-Burke-Ernzerhof (PBE) functional. Interaction of CNT and cluster induces spin polarization in the CNT. Nickel decor...

Electronic spectroscopy of the C(2) molecule is investigated in Ar, Kr, and Xe matrixes in the 150-500 nm range. In the Ar matrix, the D ((1)Sigma(u)(+)) <-- ((1)Sigma(g)(+)) Mulliken band near 240 nm is the sole absorption in the UV range, whereas in the Kr matrix additional bands in the 188-209 nm range are assigned to the Kr(n)()(+)C(2)(-) <-- Kr(n)()C(2) charge-transfer absorptions. Because...

In April of 1950, at the Detroit ACS meeting, a group of chemists and physicists fell into a discussion of the inadequacies of valence theory, and what might be done to improve it. The need felt most acutely was a reliable table of the difficult integrals which inevitably turn up in valence calculations. Everyone agreed that a conference on such integrals would be desirable, both to find out wh...

The electronic structural and optical properties of CdGeAs2 crystals are calculated by using the Perdew–Burke–Ernzerhof (PBE) functional within generalized gradient approximation (GGA) Heyd–Scuseria–Ernzerhof (HSE06) functional. results show that is an crystal with a direct bandgap 0.71 eV HSE06 method, which closer to experimental value. Mulliken population differential charge density analysis...

A new metal-free macrocyclic Schiff base ligand bearing two metal cavities incorporated with sets of N3O2 donor atoms derived from 2, 6-diaminopyridine and isatine was synthesized. The used to prepare homo hetero binuclear complexes Ni (II), Cu ZrO (II) Ba ions. were characterized using Fourier transform infrared (FT-IR), UV–vis, mass spectroscopy, elemental analysis (CHN), thermo gravimetric (...

The adsorption of CO on the Pt(111) surface in a ( √ 3× √ 3) pattern has been studied with the gradient corrected functional of Perdew and Wang and the B3LYP hybrid functional. A slab which is periodic in two dimensions is used to model the system. The Perdew-Wang functional incorrectly gives the fcc site as the most favorable adsorption site, in accord with a set of previous studies. The B3LYP...

This work describes QSAR and SAR studies on the reduction of 27 aromatic nitro compounds by xanthine oxidase using both distance-based topological indices and quantum molecular descriptors along with indicator parameters. The application of a multiple linear regression analysis indicated that a combination of distance-based topological indices with the ad hoc molecular descriptors and the indic...