Ab Initio Study of the Coordination Modes of Tetrahydroborato Ligands: What Is the Actual Structure of the Ti(BH<inf>4</inf>)<inf>3</inf>(PMe<inf>3</inf>)2 Complex?

François Volatron, Miquel Duran, Agusti Lledos, Yves Jean

Research output: Contribution to journalArticleResearchpeer-review

24 Citations (Scopus)

Abstract

The structure of the d1 complex Ti(BH4)3(PH3)2 is studied by means of ab initio UHF calculations including correlation energy at the MP2 level. This complex is used as a model for the Ti(BH4)3(PMe3)2 complex characterized by Girolami et al. Sixteen structures which differ by the borohydride coordination modes are optimized through an analytical gradient method. The energetical ordering of these structures is analyzed through an electron count. We find that the optimal structure corresponds to a η2, η2, η3, coordination mode, a result in disagreement with the experimental data, which have been interpreted in terms of η1, η1, η2, coordination. Possible interpretations of this discrepancy are discussed. © 1993, American Chemical Society. All rights reserved.
Original languageEnglish
Pages (from-to)951-954
JournalInorganic Chemistry
Volume32
Issue number6
DOIs
Publication statusPublished - 1 Jan 1993

Fingerprint

Dive into the research topics of 'Ab Initio Study of the Coordination Modes of Tetrahydroborato Ligands: What Is the Actual Structure of the Ti(BH<inf>4</inf>)<inf>3</inf>(PMe<inf>3</inf>)2 Complex?'. Together they form a unique fingerprint.

Cite this