Quantum-chemical recearch of the cationic polymerization of iso-olefin 2-methylbutene-1 in the presence of boron fluoride aqua complex initiation mechanism

Abstract

The first quantum-chemical research of the initiation mechanism of cationic polymerization of 2methylbutene-1 in the presence of boron fluoride aqua complex by the ab initio method in 3311G** basis with the geometry optimization in all parameters using the gradient method when initial particle attacks αand β-carbonic monomer’s atoms has been performed. We have established that these reactions are exotermic and have the barrier character. The energy barrier when initial particle attacks isoolefin αand β-carbonic atom is equal to 147 kDg/mol and the heat of reaction is equal to 42 kDg/mol, on αand β-carbonic atom – 186 kDg/mol and 32 kDg/mol correspondingly. The reaction initiated according to the Markovnikov’s rule (attack on isoolefin αcarbonic atom) on 39 kDg/mol is energetically profitable.