Theoretical studies on the structure and aromaticity of Ti2P6+.
Cationic cluster Ti2P6+ has been studied within density functional theory. The structure of this cluster is predicted to be a slightly distorted tetragonal prism. The dissociation energy of this cationic cluster is higher than that of the known sandwich compound, [(P5)2Ti]2-, because of the different bonding in these two compounds. In Ti2P6+, the hybridization of P atoms of the ring is sp3. The bonding between the metal atoms and the P ring is mainly sigma-pi. While in [(P5)2Ti]2-, the P atoms take sp2 hybridization, the bonding between the metal atom and the rings is the typical pi-pi interaction. The electronic delocalization is another stabilizing factor for Ti2P6+. The nuclear independent chemical shift indicates that Ti2P6+ is a three-dimensional aromatic molecule. The predicted infrared and NMR help to identify the Ti2P6+ conformations in experiment.
Li
Wei-Qi
WQ
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
Tian
Wei Quan
WQ
Feng
Ji-Kang
JK
Liu
Zi-Zhong
ZZ
Ren
Ai-Min
AM
Zhang
Gang
G