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Structure and bonding of $MCB_5H_7$ and its sandwiched dimer $CB_5H_6M-MCB_5H_6$ (M = Si, Ge, Sn): Isomer stability and preference for slip distorted structure

Priyadarshi, Satpati (2008) Structure and bonding of $MCB_5H_7$ and its sandwiched dimer $CB_5H_6M-MCB_5H_6$ (M = Si, Ge, Sn): Isomer stability and preference for slip distorted structure. In: Journal of Organometallic Chemistry, 693 (7). pp. 1159-1165.

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Abstract

We find sandwiched metal dimers $CB_5H_6M-MCB_5H_6$ (M = Si, Ge, Sn) which are minima in the potential energy surface with a characteristic M–M single bond. The NBO analysis and the M–M distances (\AA) (2.3, 2.44 and 2.81 for M = Si, Ge, Sn) indicate substantial M–M bonding. Formal generation of $CB_5H_6M-MCB_5H_6$ has been studied theoretically. Consecutive substitution of two boron atoms in $B_7H^{-2}_7$ by M (Si, Ge, Sn) and carbon, respectively followed by dehydrogenation may lead to our desired $CB_5H_6M- MCB_5H_6$. We find that the slip distorted geometry is preferred for $MCB_5H_7$ and its dehydrogenated dimer $CB_5H_6M -MCB_5H_6$. The slip-distortion of M-M bond in $CB_5H_6M-MCB_5H_6$ is more than the slip distortion of M–H bond in MCB5H7. Molecular orbital analysis has been done to understand the slip distortion. Larger M–M bending ($CB_5H_6M -MCB_5H_6$) in comparison with M–H bending ($MCB_5H_7$) is suspected to be encouraged by stabilization of one of the M–M π bonding MO’s. Preference of M to occupy the apex of pentagonal skeleton of $MCB_5H_7$ over its icosahedral analogue $MCB_{10}H_{11}$ has been observed.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier B.V.
Keywords: Carboranes;Sandwich compounds.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 24 Apr 2008
Last Modified: 19 Sep 2010 04:44
URI: http://eprints.iisc.ernet.in/id/eprint/13748

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