Bonding in elongated dihydrogen complexes. Theoretical analysis of the electron density in [ML<inf>n</inf>(H⋯H)] species

Feliu Maseras, Agustí Lledós, Miquel Costas, Josep M. Poblet

Research output: Contribution to journalArticleResearchpeer-review

54 Citations (Scopus)

Abstract

The geometry of a series of four [MLn"H2"] complexes (W(H2)(CO)3(PR3)2, IrH(H⋯H)-Cl2(PR3)2, [Os(H⋯H)(NH2(CH2)2NH2) 2(RCO2)]+, and OsH4(PR3)3) spanning a large range of H-H values is optimized at the B3LYP computational level, yielding satisfactory agreement with available neutron-diffraction data. The electron density resulting from these theoretical calculations is analyzed afterward within the "atoms in molecules" formalism, resulting in a positive assignment of the complexes W(H2)(CO)3(PR3)2 and IrH(H⋯H)Cl2(PR3)2 as dihydrogen complexes and of the complexes [Os(H⋯H)(NH2(CH2)2NH2) 2(RCO2)]+ and OsH4-(PR3)3 as dihydride complexes.
Original languageEnglish
Pages (from-to)2947-2953
JournalOrganometallics
Volume15
Issue number13
Publication statusPublished - 25 Jun 1996

Fingerprint Dive into the research topics of 'Bonding in elongated dihydrogen complexes. Theoretical analysis of the electron density in [ML<inf>n</inf>(H⋯H)] species'. Together they form a unique fingerprint.

  • Cite this