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Coaxial Triple‐Layered versus Helical Be 6 B 11 − Clusters: Dual Structural Fluxionality and Multifold Aromaticity
Author(s) -
Guo JinChang,
Feng LinYan,
Wang YingJin,
Jalife Said,
VásquezEspinal Alejandro,
Cabellos José Luis,
Pan Sudip,
Merino Gabriel,
Zhai HuaJin
Publication year - 2017
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201703979
Subject(s) - aromaticity , coaxial , crystallography , dual (grammatical number) , physics , chemistry , materials science , molecule , computer science , quantum mechanics , art , telecommunications , literature
Two low‐lying structures are unveiled for the Be 6 B 11 − nanocluster system that are virtually isoenergetic. The first, triple‐layered cluster has a peripheral B 11 ring as central layer, being sandwiched by two Be 3 rings in a coaxial fashion, albeit with no discernible interlayer Be−Be bonding. The B 11 ring revolves like a flexible chain even at room temperature, gliding freely around the Be 6 prism. At elevated temperatures (1000 K), the Be 6 core itself also rotates; that is, two Be 3 rings undergo relative rotation or twisting with respect to each other. Bonding analyses suggest four‐fold (π and σ) aromaticity, offering a dilute and fluxional electron cloud that lubricates the dynamics. The second, helix‐type cluster contains a B 11 helical skeleton encompassing a distorted Be 6 prism. It is chiral and is the first nanosystem with a boron helix. Molecular dynamics also shows that at high temperature the helix cluster readily converts into the triple‐layered one.