The stoichiometric ratio 2:1 mix of 1-phenylpiperazine and oxalic acid dihydrate followed by slow evaporation results in a new material, bis(4-phenylpiperazin-1-ium) oxalate dihydrate, with the general chemical formula (C10H15N2)2(C2O4).2H2O, indicated PPOXH. title compound’s asymmetric unit three-dimensional network have been determined single crystal X-ray diffraction. Intermolecular O-H…O, N...

A novel hybrid organic-inorganic molecular solid, 1-(4-methoxyphenyl)piperazinium (1–4MPPip) tetra(isothiocyanate)cobalt monohydrate (1–4MPPip)4[Co(NCS)4]2•H2O (I), was prepared using a slow evaporation growth technique at room temperature and characterized by elemental analysis, X-ray crystal structure, spectroscopic computational studies. The structural analysis reveals that the solid crystal...

We construct an internally-consistent density-functional theory valid for noninteger electron numbers N by precise definition of a density functional that is continuous in N. In this theory, charge transfer between the atoms of a heteronuclear diatomic molecule, which have been separated adiabatically to infinity, is avoided because the hardness for fractional occupation of a single HOMO spin-o...

This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in e...

Vascular anomalies are heterogeneous group of congenital lesions of abnormal vascular devel‐ opment and may occur anywhere on the body. There is a primary distinction between a vascu‐ lar tumor, which grows by cellular hyperplasia, and a vascular malformation, which represents a localized defect in vascular morphogenesis. Due to the differences in biologic be‐ havior and radiographic features, ...

The explicit polarization (X-Pol) potential is an electronic-structure-based polarization force field, designed for molecular dynamics simulations and modeling of biopolymers. In this approach, molecular polarization and charge transfer effects are explicitly treated by a combined quantum mechanical and molecular mechanical (QM/MM) scheme, and the wave function of the entire system is variation...

In this study, theoretic analyses were executed on the optimized geometric structure of 3-(6-(3-aminophenyl)thiazolo[3,2-b][1.2.4]triazol-2-yl)-2H-chromen-2-one (ATTC). The basis sets for these theoretical research B3LYP/DGDZVP and B3LYP/6-311G(d,p). To determine stability molecular reactiveness molecule, energy range, HOMO-LUMO energies, softhood (s), hardhood (η), electronic negativity (χ), c...

We present an ab initio dynamics investigation within a density-functional perturbation theory framework of the properties of the conjugated polymer poly-para-phenylene vinylene (PPV) in both the isolated chain and crystalline states. The calculated results show that for an isolated chain, most of the vibrational modes correspond to experimentally observed modes in crystalline PPV. However, add...

Potential immunological activities of three compounds: RM54 and its two derivatives RM55 and RM56, were evaluated in several, selected in vitro and in vivo tests such as: mitogen-induced lymphocyte proliferation, cytokine production, the humoral immune response in vitro and carrageenan test. Leflunomide served as a reference drug. The studied compounds showed differential, generally immunosuppr...