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Updated: Aug 7, 2026

Synthesis and Reaction Chemistry of Nanosize Monosodium Titanate
Published on: February 23, 2016
Theoretical studies on the structure and aromaticity of Ti2P6+
Wei-Qi Li1, Wei Quan Tian, Ji-Kang Feng
1State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China.
Abstract:
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.
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