DSpace at IIT Bombay >
IITB Publications >
Please use this identifier to cite or link to this item:
|Title: ||Phenylene coupling of methylene sites. The spin states of bis(X-methylene)-p-phenylenes and bis(chloromethylene)-m-phenylene|
|Authors: ||TRINDLE, C|
|Keywords: ||singlet-triplet gaps|
|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.|
|Appears in Collections:||Article|
Files in This Item:
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.