Imidazolium-based ionic liquids (ILs) bearing an alkylphosphite anion, were highly efficient for the selective removal of acetylenes in olefins. Comparison of solubility data at 313 K and at atmospheric pressure shows that the solubilities of acetylene and propyne in 1,3-dimethylimidazolium methylphosphite ([DMIM][MeHPO(3)]) are about 45 and 20 times higher than those of ethylene and propylene,...

This study uses computational chemistry and statistical reaction rate theory to investigate the chemically activated reaction of diacetylene (butadiyne, C(4)H(2)) with the propargyl radical (C˙H(2)CCH) and the reaction of acetylene (C(2)H(2)) with the i-C(5)H(3) (CH(2)CCCC˙H) and n-C(5)H(3) (CHCC˙HCCH) radicals. A detailed G3SX-level C(7)H(5) energy surface demonstrates that the C(3)H(3) + C(4)...

Holger S. P. Müller, Sven Thorwirth, Luca Bizzocchi, and Gisbert Winnewisser I. Physikalisches Institut, Universität zu Köln, Zülpicher Str. 77, D-50937 Köln a On leave from Dipartimento di Chimica "G. Ciamician", Universitä di Bologna, Via F. Selmi 2, 40126 Bologna, Italy Reprint requests to Prof. G. W. or Dr. H. S. P. M.; Fax: +49 221 470 5162; E-mail: [email protected] or hspm@zeu...

Hydroboration of propyne and 1-butyne with HBCl2 obtained from BCl3 and Me3SiH in equimolar amounts leads to 1,1-bis(dichloroboryl)alkanes 1. When BCl3 is used in excess, no 1,1-bis(dichloroboryl)alkanes 1 but E-1-dichloroborylalkene 2 besides E-1-dichloroboryl-2chloro-alk-1-ene 3 are formed. Other by-products are tris(2-chloro-alk-1-ene-1-yl)borane 4 and bis(2-chloro-alk-1-ene-1-yl)chloroboran...

For polyatomic molecules, n-mode coupling representations of the quartic force field (nMR-QFF) are presented, which include terms up to n normal coordinate couplings in a fourth-order polynomial potential energy function. The computational scheme to evaluate third-and fourth-order derivatives by finite differentiations of the energy is fully described. The code to generate the nMR-QFF has been ...