Theoretical Studies of Some Fluoro Compounds with Silicon, Phosphorus and Sulphur and Establishment of Negative Hyperconjugation through Calculation of Charge

摘要

Hyperconjugation is an act to build π bond character into bonds that have only σ character. Negative Hyperconjugation is the flow or movements of electrons from π to σ* orbitals and more particularly from π orbital of a carbon atom to the σ* orbital of the C—X bond, where X is any electronegative atom. This effect is different from Inductive effects. An attempt is made to study the negative hyperconjugation (Anomeric Effect) by the calculation of the charges at the Density Functional Theory (DFT) level for some compounds with hypervalent atoms like Si, P & S