Extent of Cyclic π-Electron Delocalization Modification in Exocyclically Substituted Fulvenes

Fulvene derivatives, 20 mono- and 14 di-exocyclically substituted, were optimized at the B3LYP/6-311+G** level of theory. Aromaticity indices include aromatic stabilization energy (ASE), Schleyer's Nucleus Independent Chemical Shift (NICS), 3He chemical shifts, anisotropy and exaltation of magn...

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Veröffentlicht in:	Journal of organic chemistry 2002-08, Vol.67 (17), p.5987-5992
Hauptverfasser:	Stȩpień, Beata T, Krygowski, Tadeusz M, Cyrański, Michał K
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Density-functional theory Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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