Charge distribution chlorobenzene

CBS extrapolation 155, 278 CBS methods 10, 96, 155 cost vs. G2 methods 159 CBS-4 method 155 CBS-Q method 155 CCSD keywords 114 CH bond dissociation 186 charge xxxv, xlii, 15, 286 predicted atomic li charge distribution 20 Cheeseman 53 chlorine (atomic) 137, 159 chlorobenzene 165 chromium hexacarbonyl 52 Cioslowski 198 CIS keyword... 

It is clear that these bromodemetallations, proceeding by the SE mechanism in the non-polar solvent chlorobenzene, are extremely complex and that a variety of transition states (e.g. (XII), (XIII), and (XV)) are possible. The main function of the more complicated transition states seems to be that of providing a route for bromodemetallation such that collapse of the transition state yields uncharged molecules and not ionic species. In addition, the transition states also serve to distribute any charge separation over a molecular aggregate. 

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