Endohedral charge-transfer complex Ca@B37−: stabilization of a B373− borospherene trianion by metal-encapsulation†
Abstract
Based on extensive first-principles theory calculations, we present the possibility of an endohedral charge-transfer complex, Cs Ca@B37− (I), which contains a 3D aromatic fullerene-like Cs B373− (II) trianion composed of interwoven boron double chains with twelve delocalized multicenter π bonds (12 mc–2e π, m = 5, 6) over a σ skeleton, completing the Bnq borospherene family (q = n − 40) in the size range of n = 36–42.