Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , Ju Xie
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引用次数: 0
Abstract
In this work, the host–guest chemistry of macrocyclic hosts with M2Cp2 (M = Be and Mg) and their fluoro derivatives (M2Cp2F10) have been systematically investigated by using DFT calculations. Four suitable host molecules were selected to encapsulate guest molecules to improve their structural stability. All hosts can form 1:1 inclusion complexes with M2Cp2 and M2Cp2F10, and the structural stability is mainly due to the non-bonding interactions. In comparison, the stabilizing effect of macrocyclic hosts on Mg2Cp2 is stronger than that on Be2Cp2, as do their fluoro derivatives, and the inclusion ability of prism[5]arene to Be2Cp2 is noteworthy.
期刊介绍：
Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review.
Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage.
Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.
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