DSpace
 

DSpace at IIT Bombay >
IITB Publications >
Article >

Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/3995

Title: Phenylene coupling of methylene sites. The spin states of bis(X-methylene)-p-phenylenes and bis(chloromethylene)-m-phenylene
Authors: TRINDLE, C
DATTA, SN
MALLIK, B
Keywords: singlet-triplet gaps
ground-state
organic-molecules
energy surface
carbenes
phenylcarbene
polyradicals
diradicals
nitroxide
violation
Issue Date: 1997
Publisher: AMER CHEMICAL SOC
Citation: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(52), 12947-12951
Abstract: We judge the energetic sequence of spin states in substituted methylenes by ab initio multiconfigurational computations and, where feasible, density functional modeling techniques. The best of these calculations reproduce well-established singlet-triplet gaps in X-C-Y species, in which X can be phenyl and Y can be H, methyl, or chloro. Similar computations on p-phenylene-coupled Y-methylenes and meta-coupled Y-methylenes support the suggestion by Zuev and Sheridan that bis(chloromethylene)-p-phenylene has a singlet diradical ground state. However, despite the density functional computations' support for those authors' suggestion that bis (chloromethylene)-m-phenylene has a singlet ground state, we find that our best MCSCF calculations place the quintet ground state suggested by the simplest theory almost equal in energy to that singlet.
URI: http://dx.doi.org/10.1021/ja9704139
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3995
http://hdl.handle.net/10054/3995
ISSN: 0002-7863
Appears in Collections:Article

Files in This Item:

There are no files associated with this item.

View Statistics

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

 

Valid XHTML 1.0! DSpace Software Copyright © 2002-2010  Duraspace - Feedback