Findlater Michael, Hill Nicholas J, Cowley Alan H
Department of Chemistry and Biochemistry, The University of Texas at Austin, 1 University Station A5300, Austin, TX 78712, USA.
Dalton Trans. 2008 Sep 7(33):4419-23. doi: 10.1039/b800625c. Epub 2008 Jul 2.
To test the feasibility of the guanidinate architecture for the support of boron(i) carbene analogues the energy gap between the singlet and triplet states of the model compound, [Me(2)NC{N(Ph)}(2)B:] (), has been probed by both DFT and second order Møller-Plesset (MP2) methods. The singlet state is calculated to be more stable than the triplet state by between 6.0 and 10.1 kcal mol(-1). The new (guanidinate)boron dichlorides [Ph(2)NC{N(Mes)(2)]BCl(2) () and [Ph(2)NC{N(Dipp)(2)]BCl(2) () have been prepared and characterized by single-crystal X-ray diffraction. Attempts to reduce and to the corresponding boron(i) species were not successful.
