Ab initio Study of Simple Mg-Ene Reactions of Propenyl Magnesium Halides and Ethylene (Type-I Intermolecular Reaction)

ab initio study of simple mg-ene reactions of propenyl magnesium halides and ethylene (type-i intermolecular reaction)

the insertion of an olefinic c=c bond into a metal-carbon bond is of potential interest as a preparativeroute to new products and as results of c-c coupling reactions to organic compounds. the allyl compoundsof mg, react with an olefin by inversion of the allyl group via a six center transition state. these precyclicreactions may be one of the most important classes of organic reactions. the re...

Kinetic Study of Reaction between Allyl Compounds of Mg and Ethylene: Computational Investigation

The reactions of propenyl magnesium halides with ethylene were studied using ab initio calculations. The structure of the transition state and the ground state were evaluated and obtained the structural properties, theoretical thermodynamic and kinetic data i.e. rate constants of the reactions. The methods used for calculations are RHF, B3LYP and MP2 with 6-31G* b...

Ab initio study of intermolecular potential of H2O trimer

Ab initio study of the intermolecular potential of Ar–H2O

A crossed beam and ab initio study of the reaction of atomic boron with ethylene.

The reaction of atomic boron, B(2P), with the simplest alkene, C2H4, has been investigated under single collision conditions in crossed beam experiments with mass spectrometric detection. Our experimental data clearly showed that the atomic boron versus hydrogen exchange reaction led to molecule(s) of gross formula C2H3B via bound intermediate(s). According to the experimentally derived fractio...

Ab Initio Studies of ClOx Reactions: I. Kinetics and Mechanism for the OH + ClO Reaction

The reaction of OH with ClO has been investigated by ab initio molecular orbital and variational transition state theory calculations. Both singlet and triplet potential energy surfaces predicted by the G2M method are presented. The reaction was shown to take place primarily over the singlet surface by two main channels producing HO2 + Cl and HCl + O2 (∆ ), with the former being dominant. The p...