| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5416691 | Journal of Molecular Structure: THEOCHEM | 2009 | 6 Pages |
Abstract
Computations of ene reactions between propene and different enophiles bearing CX groups (where XÂ =Â CH2, SiH2, NH, PH, O and S) were carried out at different levels of theory. Relation between the HOMO-LUMO energy gap and electronegativity of heteroatom in X group with the activation energy were computed at CCSD/aVDZ level of theory. Regioselectivity of the reaction at CCSD/aVDZ is also estimated. Nucleus Independent Chemical Shift values of the transition states were computed at B3LYP/aVDZ to estimate the Mobius aromaticity.
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Authors
T.K. Manojkumar,