A chiral, bis-anthraquinone-bridged cyclophane with a large specific rotation

التفاصيل البيبلوغرافية
العنوان: A chiral, bis-anthraquinone-bridged cyclophane with a large specific rotation
المؤلفون: Kelly J. Dougherty, Laura J. Wilson, Joel T. Mague, Robert A. Pascal, Christina M. Kraml
المصدر: Tetrahedron: Asymmetry. 27:768-772
بيانات النشر: Elsevier BV, 2016.
سنة النشر: 2016
مصطلحات موضوعية: 010304 chemical physics, Absorption spectroscopy, Stereochemistry, Organic Chemistry, 010402 general chemistry, 01 natural sciences, Anthraquinone, Catalysis, 0104 chemical sciences, Inorganic Chemistry, chemistry.chemical_compound, Crystallography, chemistry, 0103 physical sciences, Specific rotation, Physical and Theoretical Chemistry, Enantiomer, Cyclophane
الوصف: A wide variety of common TD-DFT methods predict that chiral cyclophane 1 should exhibit a specific rotation ranging from large ([ α ] D ∼ 1000) to unreasonably large ([ α ] D > 1,000,000) with numerous estimates between these values. Compound 1 was prepared in two steps from 1,8-dichloroanthraquinone, and its X-ray structure showed it to be, as expected, a C 2 -symmetric, roughly triangular macrocycle. Compound 1 was resolved into nearly pure enantiomers by chromatography on a chiral support, and the specific rotations of the two components were determined to be [ α ] D 23 = +1520 and [ α ] D 23 = −1470. These values are large, but not exceptionally so, and the wildly inaccurate TD-DFT estimates of the specific rotation of compound 1 are shown to be closely related to the failure of the same TD-DFT methods to predict accurately the absorption spectrum of 1 .
تدمد: 0957-4166
DOI: 10.1016/j.tetasy.2016.06.016
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::66634a8da09d64992fe6839379050b0f
https://doi.org/10.1016/j.tetasy.2016.06.016
Rights: OPEN
رقم الانضمام: edsair.doi...........66634a8da09d64992fe6839379050b0f
قاعدة البيانات: OpenAIRE
الوصف
تدمد:09574166
DOI:10.1016/j.tetasy.2016.06.016