Shameema, Oottikkal and Pathak, Biswarup and Jemmis, Eluvathingal D (2008) Theoretical Study of the Reaction of $B_20H_{16}$ with MeCN: Closo/Closo to Closo/Nido Conversion. In: Inorganic Chemistry, 47 (10). pp. 4375-4382.
![]() |
PDF
Theoretical_Study_of_the_Reaction_of_B20H16.pdf Restricted to Registered users only Download (2MB) | Request a copy |
Abstract
We propose a mechanism for the cage-opening reaction of a four atoms shared closo/closo $B_{20}H_{16}$ (1) with MeCN to a face shared closo/nido macropolyhedron $B_{20}H_{16}(MeCN)_2$ (4) through a diamond-square-diamond rearrangement. Even though only one isomer of the product has been reported experimentally, our computational studies at the B3LYP/6-31G* level predict the possibility of the formation of the other isomers. Depending upon the position of the attack of the MeCN ligand on the polyhedral skeleton, different products are formed. The energetics of the reactions of $B_{20}H_{16}$ with $Me_2S$ and $H_2O$ are comparable.
Item Type: | Journal Article |
---|---|
Publication: | Inorganic Chemistry |
Publisher: | American Chemical Society |
Additional Information: | Copyright of this article belongs to American Chemical Society. |
Department/Centre: | Division of Chemical Sciences > Inorganic & Physical Chemistry |
Date Deposited: | 25 Jun 2008 |
Last Modified: | 19 Sep 2010 04:46 |
URI: | http://eprints.iisc.ac.in/id/eprint/14672 |
Actions (login required)
![]() |
View Item |