Theoretical studies on the structure and aromaticity of Ti 2P6+

Wei Qi Li, Wei Quan Tian, Ji Kang Feng, Zi Zhong Liu, Ai Min Ren, Gang Zhang

Research output: Contribution to journalArticlepeer-review

8 Scopus citations


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, [(P 5)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 σ-π. While in [(P 5)2Ti]2-, the P atoms take sp2 hybridization, the bonding between the metal atom and the rings is the typical π-π 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.

Original languageEnglish (US)
Pages (from-to)8391-8397
Number of pages7
JournalJournal of Physical Chemistry A
Issue number37
StatePublished - Sep 22 2005

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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