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|Title:||Phenylene coupling of methylene sites. The spin states of bis(X-methylene)-p-phenylenes and bis(chloromethylene)-m-phenylene|
|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.|
|Appears in Collections:||Article|
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