In this study, the carbyne complex, OsCl3(=CCH2CMe3)(PH3)2, structural, themochemical andelectronic properties were studied in solution and gas phases. For this investigation, the chosensolvents were five solvents (methanol, acetone, ethanol, DMSO, nitromethane) with variouspolarities. The influence of solvent polarity on the thermodynamic, structural, solvation energyparameters and frontier or...

The burning rate of liquid nitromethane as a function pressure is known to exhibit slope breaks, following Saint-Robert's law only in limited regions pressure. present paper presents experimental and modeling results with the objective better understand this behavior. A new facility used visually observe combustion process from 3 101 MPa allowing for measurement rates tubes various diameters hi...

Fluorescence quenching of 22 polycyclic aromatic hydrocarbons by nitromethane in toluene and acetonitrile solutions has been studied. Contrary to Sawicki's observations that the fluorescence of hydrocarbons with the fluoranthene skeleton is not quenched that of 11J2and 3.4-benzofluoranthene and fluoranthene itself is quenched. These compounds have a high energy of the fluorescence transition. T...

Recently, it was found that nitromethane (CH3NO2) can be activated into a useful nitrogenating reagent for the synthesis of amide and nitrile compounds. In this work, mechanisms CH3NO2 activation are explored in detail by extensive DFT calculations. aqueous triflic acid (HOTf) solution, formal 1,3-H-shift transient CH2=NO2H is identified as rate-limiting step over barrier 29.6 kcal/mol, followe...

In a Henry-type reaction nitromethane reacts with N-(2-pyridylmethylidene)-methylamine (1) yielding 1-methylamino-1-(2-pyridyl)-2-nitromethane (2) in nearly quantitative yield. This orange compound decomposes slowly in an inert gas atmosphere and fast in contact with air. Therefore 2 has to be stored at −78 ◦C as a methanol solution. Reduction of 2 with hydrogen in the presence of a Pd/C cataly...