An exhaustive computational study at the M05-2X/cc-pVDZ level which explores the binding possibilities of cations (Li(+), Na(+), K(+) and Cu(+)) to the concave and convex sides of the hub and rim rings of prototypical buckybowls, sumanene (C(21)H(12)) and corannulene (C(20)H(10)), has been carried out. Five distinct minima on the potential energy surface of sumanene and four on the potential en...

The activation of π-bonds in diynyl esters has been investigated by using soft and hard Lewis acids. In the case of the soft selenium Lewis acid PhSeCl, sequential activation of the alkyne bonds leads initially to an isocoumarin (1 equiv PhSeCl) and then to a tetracyclic conjugated structure with the isocoumarin subunit fused to a benzoselenopyran (3 equiv PhSeCl). Conversely, the reaction with...

Abstract We present laboratory rotational spectroscopy of five isomers cyanoindene (2-, 4-, 5-, 6-, and 7-cyanoindene) using a cavity Fourier transform microwave spectrometer operating between 6 40 GHz. Based on these measurements, we report the detection 2-cyanoindene (1H-indene-2-carbonitrile; 2- <mml:math xmlns:mml="http://www.w3.org/1998/M...

The title compound, C20H20O3, contains two fused rings with a quaternary carbon centre connecting p-toluoyl and eth-oxy-carbonyl groups. The dihedral angle between the fused benzene ring and the three-C-atom plane (derived from O=C-C-C=O) is 82.5 (4)°, whereas the dihedral angle between the planes of the benzene rings is 53.4 (2)°. In the crystal, molecules are linked via C-H⋯Oester hydrogen bo...

We studied the reaction of phenyl radicals (C(6)H(5)) with 1,3-butadiene (H(2)CCHCHCH(2)) exploiting a high temperature chemical reactor under combustion-like conditions (300 Torr, 873 K). The reaction products were probed in a supersonic beam by utilizing VUV radiation from the Advanced Light Source and by recording the experimental PIE curves at mass-to-charge ratios of m/z = 130 (C(10)H(10)(...

The reactions of the 4-tolyl radical (C6H4CH3) and of the D7-4-tolyl radical (C6D4CD3) with 1,2-butadiene (C4H6) have been probed in crossed molecular beams under single collision conditions at a collision energy of about 54 kJ mol(-1) and studied theoretically using ab initio G3(MP2,CC)//B3LYP/6-311G** and statistical RRKM calculations. The results show that the reaction proceeds via indirect ...

Coal tar is obtained by cooling the gas that is formed during the destructive distillation of coal to approximately ambient temperature. It is a black, viscous liquid composed primarily of a complex mixture of condensed-ring aromatic hydrocarbons. It may contain phenolic compounds, aromatic nitrogen bases and their alkyl derivatives, and paraffinic and olefinic hydrocarbons. Coal-tar pitch is t...