Fluorinated copolymers with perfluoroalkyl side chains have widespread use in applications requiring superior technology due to their unique surface properties. Kinetic analysis of copolymerization fluorinated acrylates conventional is necessary synthesize such efficiently. However, kinetic investigation reactions are limited the literature experimental difficulties. In this study, methyl metha...

The structure and substitution energies of dichlorotris(triphenylphosphine)ruthenium(II) complex, [RuCl2(PPh3)3], was computed with ten different methods at the density functional theory level using a composition basis sets. PBE0 led to best description bond lengths, while MN12-L yielded results for angles. For calculation Ru-P dissociation energies, were obtained M06-L functional. nature discu...

Chromosome 13 is one of the acrocentric chromosomes of the human karyotype. Acrocentric chromosomes are the most variable chromosomes in the human karyotype and these variations appear to have no clinical consequences. To the best of our knowledge, this is the first reported case of a first trimester presentation of a 13 short arm satellite deletion with markedly increased nuchal translucency (...

The kinetic energy-dependent reactions of the atomic actinide uranium cation (U+) with H2, D2, and HD were examined by guided ion beam tandem mass spectrometry. An average 0 K bond dissociation energy D0(U+ – H) = 2.48 ± 0.06 eV is obtained analysis endothermic product cross sections. Quantum chemistry calculations performed for comparison experimental thermochemistry, including high-level CASS...

In the title compound, C(22)H(19)ClN(2)OS, the thiono and carbonyl groups are trans positioned with respect to a partially double C-N bond. The amide group is twisted relative to the thio-urea fragment, forming a dihedral angle of 46.75 (11)°. In the crystal, inter-molecular N-H⋯S and C-H⋯O hydrogen bonds link the mol-ecules into a one-dimensional polymeric structure parallel to the c axis.

A preliminary X-ray study of the title mol-ecular salt, [Ni(CH(4)N(2)S)(6)](NO(3))(2), has been reported twice previously, by Maďar [Acta Cryst. (1961), 14, 894] and Rodriguez, Cubero, Vega, Morente & Vazquez [Acta Cryst. (1961), 14, 1101], using film methods. We confirm the previous studies, but to modern standards of precision and with all H atoms located. The central Ni atom (site symmetry )...

Organic–inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron–electron interaction and spin-orbit coupling (SOC), quantitative theoretical description is still a challenge as evidenced by wide variety of results available in literature. Here, various methodologies computing electronic structure eva...

Most torsional barriers are predicted with high accuracies (about 1 kJ/mol) by standard semilocal functionals, but a small subset was found to have much larger errors. We created database of almost 300 carbon–carbon barriers, including 12 poorly behaved that stem from the Y═C—X group, where Y is O or S and X halide. Functionals enhanced exchange mixing 50%) worked well for all barriers. poor ac...