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Phenylene coupling of methylene sites. The spin states of bis(X-methylene)-p-phenylenes and bis(chloromethylene)-m-phenylene

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Title Phenylene coupling of methylene sites. The spin states of bis(X-methylene)-p-phenylenes and bis(chloromethylene)-m-phenylene
 
Creator TRINDLE, C
DATTA, SN
MALLIK, B
 
Subject singlet-triplet gaps
ground-state
organic-molecules
energy surface
carbenes
phenylcarbene
polyradicals
diradicals
nitroxide
violation
 
Description 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.
 
Publisher AMER CHEMICAL SOC
 
Date 2011-07-14T15:18:21Z
2011-12-26T12:48:27Z
2011-12-27T05:39:27Z
2011-07-14T15:18:21Z
2011-12-26T12:48:27Z
2011-12-27T05:39:27Z
1997
 
Type Article
 
Identifier JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 119(52), 12947-12951
0002-7863
http://dx.doi.org/10.1021/ja9704139
http://dspace.library.iitb.ac.in/xmlui/handle/10054/3995
http://hdl.handle.net/10054/3995
 
Language en