Theoretical and experimental investigations on hypoelectronic heterodimetallaboranes of group 6 transition metals. - Université de Rennes Accéder directement au contenu
Article Dans Une Revue Inorganic Chemistry Année : 2012

Theoretical and experimental investigations on hypoelectronic heterodimetallaboranes of group 6 transition metals.

A. Thakur
  • Fonction : Auteur
K. K. V. Chakrahari
  • Fonction : Auteur
Paul Hamon
  • Fonction : Auteur
  • PersonId : 945143
Samia Kahlal
  • Fonction : Auteur
  • PersonId : 945136
Sundargopal Ghosh

Résumé

Density functional theory (DFT) has been used to probe the bonding and electronic properties of dimolybdaborane [(Cp*Mo)(2)B(5)H(9)], 1 (Cp* = η(5)-C(5)Me(5)), and several other heterodimolybdaborane clusters, such as [(Cp*Mo)(2)B(5)(μ(3)-OEt)H(7)] (2), [(Cp*Mo)(2)B(5)(μ(3)-OEt)(n-BuO)H(6)] (3), [(η(5)-C(5)H(5)W)(2)B(4)H(4)S(2)] (4), and [(Cp*Mo)(2)B(4)H(4)E(2)] (5-7, where, for 5, E = S, for 6, E = Se, and for 7, E = Te). The DFT results were also used to address some key points such as (i) the metal-metal bond length, (ii) the location and number of bridging and terminal hydrogen atoms, (iii) the molecular orbital analysis, and (iv) the assignment of (11)B and (1)H NMR chemical shifts. These studies further provide meticulous insight into similarities and differences between various dimetallaborane clusters 1-7. In addition, the crystal structures of 5 and 7 are reported, which come on top of the already existing literature of dimetallaboranes and support the theoretical findings.
Fichier non déposé

Dates et versions

hal-00753612 , version 1 (19-11-2012)

Identifiants

Citer

Bellie Sundaram Krishnamoorthy, A. Thakur, K. K. V. Chakrahari, S. K. Bose, Paul Hamon, et al.. Theoretical and experimental investigations on hypoelectronic heterodimetallaboranes of group 6 transition metals.. Inorganic Chemistry, 2012, 51 (19), pp.10375-83. ⟨10.1021/ic301571e⟩. ⟨hal-00753612⟩
78 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More