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What Is The Driving Force Behind Molecular Triangles And Their Guests? A Quantum Chemical Perspective About Host–guest Interactions

Glaucio R. Nagurniak, Maurício J. Piotrowski, Àlvaro Muñoz-Castro, João B. S. Cascaldi, Renato L. T. Parreira, Giovanni F. Caramori

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The physical nature of host–guest interactions occurring between molecular triangles and linear anions was explored using DFT calculations combined with energy decomposition analyses, nuclear independent chemical shift, and non-covalent interactions.