Journal
CHEMICAL PHYSICS LETTERS
Volume 600, Issue -, Pages 87-95Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2014.03.060
Keywords
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Funding
- CREST (Core Research for Evolutional Science and Technology) from the Japanese Science and Technology Agency (JST)
- Japan Society for the Promotion of Science at Kyoto University [24245005, 25109525]
- Grants-in-Aid for Scientific Research [25109525] Funding Source: KAKEN
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The present theoretical investigation aims at understanding the origin of enantioselectivity of intramolecular Friedel-Crafts reaction, catalyzed by supramolecular Cu/DNA catalyst. 28 Conformations of the supramolecular L-Cu(II)-R/d(CAAAAATTTTTG)(2) complex were thoroughly modeled to estimate their stability and structural features depending on the metal complex conformation and its intercalation position. The preferred formation of S-product can be rationalized by the higher binding energy of pro-S conformations to DNA. Pro-S conformations are structurally closer to the expected C3-C2' bond formation TS and usually not deeply buried into DNA, which would facilitate TS formation by decreasing the energy for conformational changes. (C) 2014 Elsevier B.V. All rights reserved.
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