Theoretical Studies on Structures and Electronic State of Alkyl-Substituted Ethyl Cations

Table 4

Bond orders, bond indexes, hybridizations, and occupancies parameters for multisubstituted ethyl cations 1–11.

Cation	Wiberg’s bond indexes (NAO bond orders)				Hybridizations		Occupancies
	C^1–C^2	R^1–C^1	C^2–R^3	C^2–R^5	C^1	C^2	C^1–C^2	C^2–R^5
1	1.46 (1.20)	0.92 (0.78)	0.45 (0.46)	0.92 (0.78)	sp^2.69	sp^2.69	1.99493	0.69157
2	1.23 (1.06)	0.95 (0.77)	0.84 (0.75)	0.84 (0.75)	sp^1.00	sp^3.16	1.99705	1.91297
3	1.17 (1.02)	1.17 (1.02)	0.83 (0.75)	0.91 (0.77)	sp^2.32	sp^3.17	1.99051	1.88072
4	1.12 (0.99)	1.12 (0.99)	0.86 (0.76)	0.92 (0.78)	sp^2.37	sp^3.21	1.98454	1.91306
5	1.16 (1.01)	0.95 (0.78)	0.93 (0.79)	0.93 (0.79)	sp^2.12	sp^3.27	1.99111	1.91993
6	1.38 (1.16)	0.91 (0.77)	0.45 (0.47)	1.05 (0.91)	sp^2.47	sp^2.47	1.98604	0.69074
7	1.38 (1.16)	1.05 (0.91)	0.44 (0.46)	0.91 (0.77)	sp^2.90	sp^2.90	1.98649	0.70556
8	1.22 (1.07)	1.07 (0.93)	0.77 (0.63)	1.05 (0.92)	sp^2.67	sp^2.13	1.98615	1.73687
9	1.10 (0.97)	1.10 (0.97)	0.90 (0.75)	0.90 (0.76)	sp^2.40	sp^3.39	1.97682	1.88461
10	1.32 (1.13)	1.03 (0.90)	0.43 (0.46)	1.04 (0.90)	sp^3.05	sp^3.05	1.97706	0.71843
11	1.10 (0.96)	1.09 (0.96)	0.87 (0.72)	0.99 (0.83)	sp^3.05	sp^3.06	1.97307	1.85722