Ab initio thermochemistry of some halogenated cyclopropanes.
The standard enthalpies of formation for a series of chloro- and fluoro-substituted cyclopropanes have been calculated by using high-level ab initio G3/B3LYP methods. The relative stabilities of isomers and the influence of substituents on thermochemistry in several classes of substituted derivatives are discussed.
Novak
Igor
I
Department of Chemistry, National University of Singapore, Singapore 117543, Singapore. chmigorn@nus.edu.sg