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Stabilization of a Cis Amide Bond in a Host−Guest Complex

✍ Scribed by Pernía, Glen J.; Kilburn, Jeremy D.; Essex, Jonathan W.; Mortishire-Smith, Russell J.; Rowley, Michael

Book ID
127220578
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
363 KB
Volume
118
Category
Article
ISSN
0002-7863

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The geometry and energetics of a complex involving pyrazine and an acridine diacid cleft-like host designed by Rebek were investigated at several levels of theory. Molecular mechanics (using the Tripos and CHARMm force fields), semiempirical quantum chemical approaches (with the AM1 and PM3 methods)