A Computational and Structural Database Study of the Metal-Carbene Bond in Groups IA, IIA, and IIIA Imidazol-2-Ylidene Complexes

Table 6

Natural charge (e) of some selected atoms in the complex and isolated structures in addition to the BSSE corrected binding energies () of the complexes.

Molecule	Atomic charge (e)						Binding energy (kJ/mol)
	C1		B28		N27
	Complex	Isolated	Complex	Isolated	Complex	Isolated
1	+0.400	+0.094	−0.441	+0.335	−0.417	−0.463	−201.3
2	+0.301	+0.094	+1.019	+1.230	−0.396	−0.463	−30.4
3	+0.331	+0.094	+0.793	+0.955	−0.405	−0.463	+100.6
4	+0.359	+0.094	−0.083	+0.485	−0.378	−0.463	−227.2
5	+0.249	+0.094	+1.152	+1.409	−0.385	−0.463	−134.6
6	+0.406	+0.927	−0.462	+0.335	−0.432	−0.474	−195.9
7	+0.411	+0.102	−0.463	+0.335	−0.440	−0.324	−189.8