In:
Chemistry – An Asian Journal, Wiley, Vol. 12, No. 22 ( 2017-11-16), p. 2899-2903
Abstract:
Boron‐based binary cluster Mg 2 B 8 is shown to adopt a compass‐like structure via computational global searches, featuring an Mg 2 dimer as the needle and a disk‐shaped B 8 molecular wheel as baseplate. The nanocompass has a diameter of 0.35 nm. Born–Oppenheimer molecular dynamics simulations indicate that Mg 2 B 8 is structurally fluxional with the needle rotating freely on the baseplate, analogous to a functioning compass. The dynamics is readily initiated via a ultrasoft vibrational mode. The rotational barrier is only 0.1 kcal mol −1 at the single‐point CCSD(T) level. Chemical bonding analysis suggests that the cluster compass can be formulated as [Mg 2 ] 2+ [B 8 ] 2− ; that is, the baseplate and the needle are held together primarily through ionic interactions. The baseplate is doubly aromatic with π and σ sextets. The bonding pattern provides a dilute, continuous, and delocalized electron cloud, which underlies the dynamics of the nanocompass.
Type of Medium:
Online Resource
ISSN:
1861-4728
,
1861-471X
DOI:
10.1002/asia.201701310
Language:
English
Publisher:
Wiley
Publication Date:
2017
detail.hit.zdb_id:
2233006-9
