title: Theoretical and experimental investigations on hypoelectronic heterodimetallaboranes of group 6 transition metals.
abstract: 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.
authors.affiliation: Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS-Université de Rennes 1, Avenue du Général Leclerc, 35042 Rennes Cedex, France.
authors.forename: Bellie Sundaram
authors.initials: BS
authors.lastname: Krishnamoorthy
authors.forename: Arunabha
authors.initials: A
authors.lastname: Thakur
authors.forename: Kiran Kumar Varma
authors.initials: KK
authors.lastname: Chakrahari
authors.forename: Shubhankar Kumar
authors.initials: SK
authors.lastname: Bose
authors.forename: Paul
authors.initials: P
authors.lastname: Hamon
authors.forename: Thierry
authors.initials: T
authors.lastname: Roisnel
authors.forename: Samia
authors.initials: S
authors.lastname: Kahlal
authors.forename: Sundargopal
authors.initials: S
authors.lastname: Ghosh
authors.forename: Jean-François
authors.initials: JF
authors.lastname: Halet