ePrints@IIScePrints@IISc Home | About | Browse | Latest Additions | Advanced Search | Contact | Help

Structure and bonding of MCB5H7 and its sandwiched dimer CB5H6M–MCB5H6 (M = Si, Ge, Sn): Isomer stability and preference for slip distorted structure

Satpati, Priyadarshi (2008) Structure and bonding of MCB5H7 and its sandwiched dimer CB5H6M–MCB5H6 (M = Si, Ge, Sn): Isomer stability and preference for slip distorted structure. In: Journal of Organometallic Chemistry, 693 (7). pp. 1159-1165.

[img] PDF
3.pdf - Published Version
Restricted to Registered users only

Download (489Kb) | Request a copy
Official URL: http://dx.doi.org/10.1016/j.jorganchem.2007.12.034

Abstract

We find sandwiched metal dimers CB5H6M–MCB5H6 (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 (Å) (2.3, 2.44 and 2.81 for M = Si, Ge, Sn) indicate substantial M–M bonding. Formal generation of CB5H6M–MCB5H6 has been studied theoretically. Consecutive substitution of two boron atoms in B7H−27 by M (Si, Ge, Sn) and carbon, respectively followed by dehydrogenation may lead to our desired CB5H6M–MCB5H6. We find that the slip distorted geometry is preferred for MCB5H7 and its dehydrogenated dimer CB5H6M–MCB5H6. The slip-distortion of M–M bond in CB5H6M–MCB5H6 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 (CB5H6M–MCB5H6) in comparison with M–H bending (MCB5H7) 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 MCB5H7 over its icosahedral analogue MCB10H11 has been observed.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Elsevier Science.
Keywords: Carboranes;Sandwich compounds.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 04 Jun 2010 09:05
Last Modified: 19 Sep 2010 05:58
URI: http://eprints.iisc.ernet.in/id/eprint/26722

Actions (login required)

View Item View Item