We report the results from Mayer-sampling Monte Carlo calculations of the virial coefficients of the united-atom TraPPE-UA model of normal alkanes. For alkane chain lengths from n=2 to 20 (where n is the number of carbon atoms), results are given for the virial coefficients B(2), B(3), and B(4); results for B(5) are given for chains up to length n=12; and results for B(6) are given for chains o...

New hexanuclear nickel(II) silsesquioxane [(PhSiO1.5)12(NiO)₆(NaCl)] (1) was synthesized as its dioxane-benzonitrile-water complex (PhSiO1,5)12(NiO)₆(NaCl)(C₄H₈O₂)13(PhCN)₂(H₂O)₂ and studied by X-ray and topological analysis. The compound exhibits cylinder-like type of molecular architecture and represents very rare case of polyhedral complexation of metallasilsesquioxane with benzonitrile. Com...

The osmium(VI) nitrido complex, [Os(VI)(N)(L)(CH3OH)](+) (1, L = N,N'-bis(salicylidene)-o-cyclohexyldiamine dianion) is an efficient catalyst for the oxidation of alkanes under ambient conditions using H2O2 as the oxidant. Alkanes are oxidized to the corresponding alcohols and ketones, with yields up to 75% and turnover numbers up to 2230. Experimental and computational studies are consistent w...

Positron annihilation rates in many polyatomic molecular gases are anomalously high. Qualitatively, this can be explained by positron capture in vibrational Feshbach resonances, which can occur for molecules with positive positron affinities [Gribakin, Phys. Rev. A 61 (2000) 022720]. To verify this idea quantitatively, we examine the densities of vibrational excitation spectra of alkanes. To un...

A series of silver nanoparticles surface-coated with di-n-dodecyldithiophosphate, di-n-cetyldithiophosphate, or di-n-octadecyldithiophosphate have been prepared and have good dispersity in alkanes or kerosene. Stable silver nanofluids can be formed in alkanes or kerosene with the surface-coated silver nanoparticles. Thermal stability of the silver nanofluids has been measured at different tempe...

Recent studies on liquid mixtures involving xenon and the light n-alkanes have revealed that, in many ways, xenon behaves like a member of the n-alkane family. The observed behaviour can be interpreted at the molecular level in terms of size and intermolecular potential. In this work the extension of this analogy to other microscopic and macroscopic properties is discussed. Furthermore, this be...

In order to facilitate the demonstration of the structure dependent stabilizing or destabilizing energy effects characterizing the individual hydrocarbons it is suggested to replace graphite . and hydrogen as reference substances (used in calculating the heats of formation) by the series of n-alkanes. This can be achieved by converting the heats of formation into relative enthalpies (HreJ). The...

Polycyclic aromatic hydrocarbons (PAHs) and n-alkanes are important specific organic constituents in fine particulate matter (PM2.5). Seventy-five PM2.5 samples were collected Spring Changzhou, to investigate the concentrations sources of (C9–C40) PAHs. The average total PAHs (∑PAHs) (∑n-alkanes) 4.37 ± 4.95 ng/m3 252.37 184.02 ng/m3, ranging from 0.43 22.22 57.37 972.17 respectively. ∑n-alkane...

In this work, we consider each normal alkane as a hypothetical mixtureof methyland methylene groups, in which the interaction potential of each pair is assumed to be the average effective pair potential. Then, the LIR equation of state (EOS) is extended for such a hypothetical mixture. Also, three basic compounds, namely, propane, n-butane and cyclohexane, are used to obtain the contributio...

We have demonstrated that iron porpholactones could be effective catalysts for nitrogen atom transfer reactions such as aziridination of alkenes and amidation of alkanes using organic azides.