Table 1.

The observed vs. computed nonclassical gas-phase N-CH₃/CD₃ $2^{°}\mathrm{K}\mathrm{I}\mathrm{E}\mathrm{s}$ for the reaction of DMPBIH with MA⁺ at 25 °C

	γ-2CH3/2CD3 2º KIE on DMPBIH	(ε-CH3/CD3) 2º KIE on MA+
	Computed from TRSs in gas-phase
${\text{DAD}}_{\mathrm{T}\mathrm{R}\mathrm{S}}=2.8$ Å	0.86	1.04
${\text{DAD}}_{\mathrm{T}\mathrm{R}\mathrm{S}}=3.0$ Å	0.87	1.02
${\text{DAD}}_{\mathrm{T}\mathrm{R}\mathrm{S}}=3.2$ Å	0.88	1.03
	Computed from TRSs in solution a
${\text{DAD}}_{\mathrm{T}\mathrm{R}\mathrm{S}}=2.8$ Å
In acetonitrile	0.93	1.13
In chloroform	0.88	1.09
${\text{DAD}}_{\mathrm{T}\mathrm{R}\mathrm{S}}=3.2$ Å
In acetonitrile	0.92	1.16
In chloroform	0.89	1.13
	Observed b
In acetonitrile	0.88 (0.01)	1.03 (0.01)
In 95.8%chlorform and 4.2% acetonitrile (v/v)	0.92 (0.01)	1.03 (0.01)

^aUsing the universal solvation model (SMD)

^bFrom ref.⁴⁷, data in paratheses are standard deviations.