Addition of water and ammonia to the carbon–carbon double bond of acyclic alkenes and strained bicyclic dienes; a computational study

摘要: Abstract Calculations have been carried out on the hydration and amination of alkenes to give alcohols amines respectively. This density functional theory computational study shows both reactions be exothermic. The enthalpies are in −7 −16 kcal mol−1 range for acyclic alkenes. Computationally, unsubstituted alkenes, or those substituted with electron donor groups, undergo more readily than deficient Formation branched isomers is favored over linear ones, which correlates preference Markovnikov addition. Strained bicyclic dienes show that between −11 −33 kcal mol−1. higher values reflects release ring strain addition reaction. For norbornadiene dicarboxylic acids, double bond favored. reaction, a hydroxymethyl groups one carboxylic acid groups. Ruthenium(II) palladium(0) TPPTS complexes used 1-octene 1-octanol.