Theoretcal analysis of pi-type hyperconjugative interaction
کد مقاله : 1114-PHYSCHEM20
سید محمد اعظمی *
چکیده مقاله:
The critical point (CP) responsible for hyperconjugative interaction is identified, which cannot be detected by means of conventional electron density based calculations. This CP is detected via π electron density topology, by excluding σ electron density from the total one. To achieve this, the density matrix is projected onto perpendicular p orbitals of the molecular plane. Since the presence of hyperconjugation phenomenon in carbocation systems is well understood, several carbocations are benchmarked and the results show the positive carbon atom establishes hyperconjugative CP with the adjacent methyl group(s). Also, π localization and delocalization indices are employed to support the conclusions made by the CP properties.
کلیدواژه ها:
QTAIM; Hyperconjuagtion; Critical Point.
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