Abstract
The structure and properties of singlet and triplet alkylidenecarbene (H 2CC) were studied using the topological analysis method of electronic charge density at the ab initio (3-21G) level. The concentrations of the charge distribution show that the lone-pair electrons in singlet carbene are spread over the σ orbtal and the unpaired electrons in the triplet state occupy the σ and p x orbtals. The orientation of the electrophilic and nucleophilic reactions can be explained on this basis. Four equilibrium geometries of lithiofluoro-carbenoid (H 2CCLiF) were studied. The results show that in the carbenoid the lithium and hydrogen atoms do not form a chemical bond, there is no four-membered ring in the molecule, and the electrostatic interaction is dominant in the Li-C bond. The mechanism for the addition reaction of this carbenoid is predicted.
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