QCISD studies on the 1,3-(X)-Sigmatropic Rearrangemnts with X=BH2, NH2 and CH3

초록

The factors influencing the 1,3-(X)-sigmatropic rearrangements of X in 1-X-2-propenes (X=BH2, CH3 and NH2) have been studied theoretically using the ab initio MO SCF method of the MP2 and QCISD levels of theory and the Density Functional Theory (DFT) of B3LYP level with various basis sets.