Title: Control of the diatropic pi ring current in strained benzenes: Effects of annelation with cyclopropa, cyclobuta, and cyclobutadieno clamping groups
Authors: Soncini, Alessandro ×
Havenith, RWA
Fowler, PW
Jenneskens, LW
Steiner, E #
Issue Date: Jan-2002
Publisher: Amer chemical soc
Series Title: Journal of Organic Chemistry vol:67 issue:14 pages:4753-4758
Abstract: Direct visualization of the a current density maps of highly strained annelated benzenes containing cyclopropa, cyclobuta, and cyclobutadieno clamps, alone and in combination, using a reliable distributed-origin, coupled Hartree-Fock method, shows the robustness of the classical benzene diatropic pi ring current. When only saturated clamps are used, the benzene ring current is essentially unchanged. In contrast, annelation with one or more cyclobutadieno clamps disrupts the benzene ring current. Analysis of orbital contributions to the current density maps gives a unified account of these observations in terms of the nature of the HOMO-LUMO transition.
ISSN: 0022-3263
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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