Enantiomerically Pure Alleno–Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis

Pablo Rivera-Fuentes,^[a] Josi Lorenzo Alonso-Gómez,^[b] Ana G. Petrovic,^[b] Paul Seiler,^[a] Fabrizio Santoro,^[c] Nobuyuki Harada,^[b] Nina Berova,^[b] Henry S. Rzepa*,^[d] and François Diederich*^[a]

Chem. Eur. J. 2010, doi: 10.1002/chem.201001087

[a] Laboratorium für Organische Chemie, ETH Zürich, Hönggerberg, HCI, 8093 Zürich (Switzerland), Fax: (+41) 44-632-1109, E-mail: diederich@org.chem.ethz.ch

[b] Department of Chemistry, Columbia University, 10027 New York (USA)

[c] Istituto per i Processi Chimico-Fisici-CNR Area della Ricerca del CNR, Via Moruzzi, 1, I-56124 Pisa (Italy)

[d] Department of Chemistry, Imperial College London, South Kensington Campus, Exhibition Road, London, SW7 2AY (UK)

Interactive Figure 9. Molecular orbital and ELF_π isosurfaces for 1

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MO or ELF η(r)_π^a









^b
^c
^d
^e
^e

^aCalculated at the B3LYP/6-31G(d) level. MOs are contoured at a surface value of 0.015 au. Each ELF_π surface is contoured at a level which shows the individual π-basins at a bifurcation threshold. See Reference 29 and also DOI: 10.1063/1.1635799. ^b See reference 33. ^cCalculated for the neutral system, as a 4n π-electron. See reference 34 and DOI: 10.1002/anie.198801851. ^dCalculated for the di-anion, as a 4n+2 π-electron system. ^e See reference 30a and DOI: 10.1002/chem.200601193.

Enantiomerically Pure Alleno–Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis

Interactive Figure 9. Molecular orbital and ELFπ isosurfaces for 1

Interactive Figure 9. Molecular orbital and ELF_π isosurfaces for 1