Abstract
Bystander substituent effects in the 1,2-H shifts of several singlet alkylmethylcarbenes (CH2Y-C-CH3) have been studied using density functional theory. Bystander effects similar to that of alkylchlorocarbenes were observed. The methyl, halo, and phenyl groups accelerate 1,2-H shifts in the order Ph > F > Me > Cl, Br > H. Singlet/triplet energy separation of these carbenes have also been examined. All studied carbenes have singlet ground states, and the ability of Y groups to stabilize the relative energies of singlet states is F > Cl > Br> Ph > Me > H. (C) 2000 Elsevier Science B.V.
Original language | English |
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Pages (from-to) | 39-49 |
Number of pages | 11 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 531 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - 2000 Oct 23 |
All Science Journal Classification (ASJC) codes
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry