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Theoretical studies on the structure and aromaticity of Ti2P6+
- Source :
- The journal of physical chemistry. A. 109(37)
- Publication Year :
- 2006
-
Abstract
- Cationic cluster Ti 2 P 6 + 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 ) 2 Ti] 2 - , because of the different bonding in these two compounds. In Ti 2 P 6 + , the hybridization of P atoms of the ring is sp 3 . The bonding between the metal atoms and the P ring is mainly σ-π. While in [(P 5 ) 2 Ti] 2 - , the P atoms take sp 2 hybridization, the bonding between the metal atom and the rings is the typical π-π interaction. The electronic delocalization is another stabilizing factor for Ti 2 P 6 + . The nuclear independent chemical shift indicates that Ti 2 P 6 + is a three-dimensional aromatic molecule. The predicted infrared and NMR help to identify the Ti 2 P 6 + conformations in experiment.
Details
- ISSN :
- 10895639
- Volume :
- 109
- Issue :
- 37
- Database :
- OpenAIRE
- Journal :
- The journal of physical chemistry. A
- Accession number :
- edsair.doi.dedup.....3b818c42e0c34941fbab39f569c022f4