Premium
Boron Atoms as Spin Carriers in Two‐ and Three‐Dimensional Systems
Author(s) -
Kaim Wolfgang,
Hosmane Narayan S.,
Záliš Stanislav,
Maguire John A.,
Lipscomb William N.
Publication year - 2009
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.200803493
Subject(s) - delocalized electron , boron , borane , valency , carborane , conjugated system , molecule , spin (aerodynamics) , crystallography , density functional theory , main group element , chemical physics , atoms in molecules , planar , materials science , chemistry , transition metal , computational chemistry , polymer , stereochemistry , physics , organic chemistry , thermodynamics , computer science , catalysis , philosophy , linguistics , computer graphics (images)
To “B” or not to “B” : The unusual bonding of boron in organoboranes or oligoboron clusters is not only apparent in diamagnetic molecules but also in paramagnetic systems, including mixed‐valent species and oligoborane/carborane cluster radicals. The picture shows the singly occupied molecular orbital of the radical ion [C 4 B 8 R 4 H 8 ] .− , determined by DFT calculations.Paramagnetic compounds with at least partially boron‐centered electron spin can be constructed using either the prototypically electron‐accepting boron atoms bridged by planar π‐conjugated organic systems, or by taking advantage of the three‐dimensional delocalized bonding in oligonuclear borane, haloborane, or carborane clusters. The concept of mixed valency can thus be transferred from organic and transition‐metal chemistry to main‐group‐element molecules, and density functional theory is capable of reproducing the variable spin distribution.