Stretching [8]cycloparaphenylene with encapsulated potassium cations: structural and theoretical insights into core perturbation upon four-fold reduction and complexation
Andrey Yu. Rogachev, Zheng Zhou, Shuyang Liu, Zheng Wei, Tobias A. Schaub, Ramesh Jasti, Marina A. Petrukhina
Abstract
anion, as evidenced by structural, topological, and magnetic descriptors. The disentanglement of electron transfer from metal binding effects allowed their contributions to the overall core perturbation of the negatively-charged [8]CPP to be revealed. Consequently, the internal coordination of potassium cations is identified as the main driving force for drastic elliptic distortion of the macrocyclic framework upon reduction.
Topics & Concepts
ChemistryPotassiumMetalFold (higher-order function)CrystallographyCombinatorial chemistryOrganic chemistryComputer scienceProgramming languageSynthesis and Properties of Aromatic CompoundsOrganic Electronics and PhotovoltaicsAdvanced NMR Techniques and Applications