Aromaticity in cyclic alkali clusters.
Density functional calculations on a hexagonal 1D sodium cluster and a 2D potassium cluster show that the M6 (M = Na, K) rings in the chain present in 3D [Na2MoO3L(H2O)2]n (1) and 2D [K2MoO3L(H2O)3]n (2) are aromatic in character according to the nucleus independent chemical shift (NICS) and multicenter bond indices (MCI) values. The NICS values at the center of the Na6 rings and at the cage center of the K6 rings are comparable to the corresponding values of their polyacene analogues in most cases. The stability and reactivity patterns of the M6 rings also follow a similar trend as their organic analogues.
Khatua
Snehadrinarayan
S
Department of Chemistry, Indian Institute of Technology, Kharagpur 721 302, India.
Roy
Debesh R
DR
Bultinck
Patrick
P
Bhattacharjee
Manish
M
Chattaraj
Pratim K
PK