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

Table 3

Bond length, Wiberg’s bond index (WBI), and compliance constants (𝐶_𝑖𝑖) for multisubstituted ethyl cations 1, 3, 6, and 9 and corresponding alkanes.

Bond	Bond length (Å)	WBI	𝐶𝑖𝑖 (Å/mdyn)
C^1–C^2
(1)	1.39	1.46	0.388
(1–H)	1.53	1.04	0.510
(3)	1.44	1.17	0.377
(3–H)	1.53	1.02	0.617
(6)	1.40	1.38	0.209
(6–H)	1.53	1.02	0.578
(9)	1.45	1.10	0.436
(9–H)	1.54	0.99	0.644
C^2–R^3
(1)	1.31	0.45	2.236
(1–H)	1.09	0.96	0.755
(3)	1.12	0.83	2.718
(3–H)	1.10	0.95	0.702
(6)	1.31	0.45	3.609
(6–H)	1.10	0.95	0.702
(9)	1.60	0.90	1.126
(9–H)	1.53	1.01	0.612