Some reactions and properties of molecular diatomic carbon C2. An experimental and theoretical treatment

摘要: Diatomic carbon, C{sub 2}, reacts with propylene and (E)- (Z)-2-butene in the condensed phase at 77 K. Products can be rationalized by a mechanism involving initial addition of 2} to alkene generate 1,4-diradical. This diradical may then either abstract hydrogens or add another molecule give 1,6-diradical which disproportionates an enyne. Thus, reaction propene gives 1-pentyne, 3-methyl-l-butyne, 4-methylhept-6-en-1-yne, 6-methylhept-1-en-4-yne, oct-1-en-4-yne. Ab initio calculations HF/3-21G level predict that both {sup 1}C{sub 3}C{sub will ethylene without barrier. At MP2/6-31G*//3-21G level, triplet adduct is calculated more stable than 46.0 kcal/mol. The reactions methane hydrogen have also been investigated theoretically.