Inside Back Cover: A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions (Chem. Eur. J. 48/2016)

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• 作者：Jiří ; Hostaš ; Dr. David Sigwalt ; Marina Šekutor ; Haresh Ajani ; Dr. Matú ; š Dubecký ; Prof. Jan Řezá ; č ; Dr. Peter Y. Zavalij ; Dr. Liping Cao ; Christian Wohlschlager ; Prof. Kata Mlinarić-Majerski ; Prof. Lyle Isaacs ; Prof. Robert Glaser and Prof. Pavel Hobza
• 刊名：Chemistry - A European Journal
• 出版年：2016
• 出版时间：November 21, 2016
• 年：2016
• 卷：22
• 期：48
• 页码：17487
• 全文大小：2128K
• ISSN：1521-3765

文摘

The importance of electrostatic and dispersion attractive interactions play a central role in promoting very high binding energies between cucurbit[n]uril (CB[n]) and diamondoid amine guest complexes, as shown by DFT-BLYP-D3/def2TZVPP calculations. This is illustrated by the “loop-type” adamantane-1-NH₂ethanoNH₃ guest complexed with CB[7]. The spherical hydrocarbon skeleton provides auspicious space filling (dispersion) within the host cavity (depicted as a Connolly surface), and the two amino groups, separated by −CH₂CH₂−, each hydrogen bond to different uriedyl sites on the same portal face. More information can be found in the Full Paper by K. Mlinarić-Majerski, L. Isaacs, R. Glaser, P. Hobza et al. on page 17226 ff.