Structure/Chiroptics Relationships of Planar Chiral and Helical Molecules
作者： Stefan Grimme , Jörg Harren , Adam Sobanski , Fritz Vögtle
DOI: 10.1002/(SICI)1099-0690(199808)1998:8<1491::AID-EJOC1491>3.0.CO;2-6
关键词: Stereocenter 、 Circular dichroism 、 Chemistry 、 Crystallography 、 Configuration interaction 、 Computational chemistry 、 Intramolecular force 、 Chirality (chemistry) 、 Chromophore 、 Density functional theory 、 Molecule
摘要: The chiroptical properties of planar-chiral and helical molecules without stereogenic centres with well-defined structure, strain, electronic chirality are investigated by experimental theoretical circular dichroism spectroscopy. We report on the synthetic achievements made during past 10 years in field rigid [2.2]metacyclophane propellers, as well area [n]para- [n]metacyclophanes containing aliphatic parts like adamantane or unsaturated bridges. Results for carbo hetero helicenes helicene-related twisted phenanthrenes presented. It is demonstrated how reliable calculations using configuration interaction time-dependent methods combination density functional theory today useful interplay between experiment stimulates development chiral optimized this purpose. Even large it routinely possible to assign Cotton effects transitions, evaluate chromophore contributions, determine absolute configurations conformational equilibria, discover intramolecular charge transfer effects.
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