The rearrangements for 2-phospha-4-silabicyclo[1.1.0]butane, analogous to the valence isomerization of the hydrocarbons bicyclobutane, 1,3-butadiene, and cyclobutene, were studied at the (U)QCISD(T)/6-311+G**//(U)QCISD/6-31G* level of theory. The monocyclic 1,2-dihydro-1,2-phosphasiletes are shown to be the thermodynamically preferred product, in contrast to the isomerization of the hydrocarbon...

Density Functional Theory has been used to model the Diels-Alder reactions of the fullerene fragments triindenetriphenilene and pentacyclopentacorannulene with ethylene and 1,3-butadiene. The purpose is to prove the feasibility of using Diels-Alder cycloaddition reactions to grow fullerene fragments step by step, and to dimerize fullerene fragments, as a way to obtain C₆₀. The dienophile charac...

The introduction of high molecular weight poly(methyI methacrylate) or poly(butadiene-co-acrylonitrile) into ethyl 2-cyanoacrylate produced viscous adhesives with a homogeneous or heterogeneous structure after cure. Steel joints bonded with these adhesives are shown to have improved tensile shear strength, deformability and stress relaxation of bonds compared with pure cyanoacrylate adhesive. P...

The residual levels and migration behavior of volatile substances were detected using HS-GC/MS for acrylonitrile-butadiene-styrene copolymer (ABS) toys, thermoplastic elastomer toys, and rubber toys made from 1,3-butadiene and styrene found on the Japanese market. The maximum residual level of these volatile substances was 2600 μg/g of styrene in ABS toys. In particular, the levels of known car...

In this paper the effect of a novel bifunctional additive [cyclic butylene terephthalate (CBT)] was investigated on the rheological, curing and mechanical properties of natural rubber (NR), styrene butadiene rubber (SBR), oil extended styrene butadiene rubber (oSBR), acrylonitrile butadiene rubber (NBR) and ethylene propylene diene rubber (EPDM). Results showed, that CBT acted as an effective l...

The title compound, C(15)H(12)N(2)OS(2), is an example of a push-pull butadiene in which the electron-releasing methyl-sulfanyl groups and electron-withdrawing nitrile groups on either end of the butadiene chain enhance the conjugation in the system. Short intra-molecular C-H⋯S inter-actions are observed. In the crystal structure, an O⋯C short contact of 2.917 (3) Å is observed.

The cycloaddition of 4-methoxycarbonyl-2(1H)-pyridones to silyloxydienes gave isoquinolone derivatives in reasonable yields. Furthermore, the cycloaddition of 6-methoxycarbonyl-2(1H)-pyridones to 2,3-dimethyl-1,3-butadiene produced cycloadducts (isoquinolone and quinolone derivatives) and double cycloadducts (phenanthridone derivatives). The activation energies using Gaussian 98 with RHF/3-21G ...

Radical polymerization of unpolymerizable sterically hindered butadiene was successfully performed in the nanochannels of porous coordination polymers because of the effective suppression of unfavourable termination reactions. Microstructures of the resulting polymer could also be tuned depending on the structure of the porous hosts.

GENERAL METHODS S4 SYNTHESIS OF SUBSTRATES S4-S6 Synthesis of (Z)and (E)-1-cyclohexyl-1,3-butadiene (8) Typical procedure for the synthesis of (Z)and (E)-1,3-dienes (Z)and (E)-1-Benzylbuta-1,3-diene (18) (Z)and (E)-1-(2-Furyl)-1,3-butadiene (21) (Z)and (E)-1-(4-Butyl-1-cyclohexyl)-1,3-butadiene (22) SYNTHESIS OF COBALT COMPLEXES S7 CHEMOSELECTIVE ASYMMETRIC HYDROVINYLATIONS S7 Asymmetric hydrov...

The crossed beams reaction of the phenyl radical (C6H5) with 1,2-butadiene (CH3HCCCH2) was studied under single collision at two collision energies. The crossed beams data were combined with electronic structure calculations on the C10H11 potential energy surface. The reaction was found to follow indirect scattering dynamics via an addition of the phenyl radical with its radical center to the s...