Formation of amines: hydrogenation of nitrile and isonitrile as selective routes in the interstellar medium

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Volume 628 (August 2019)

A&A, 628 (2019) A15

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Table 4

Reaction (ΔH) and activation (ΔH^‡) enthalpies, corrected for ZPE, of the hydrogen addition reaction to CH₃CN and CH₃NC, calculated at 0 K with different post-HF and DFT methods (kcal mol⁻¹), in conjunction with the aug-cc-pVTZ basis set.

Level	% HF	CH₃CN → CH₃CHN		CH₃NC → CH₃NCH
of theory	exch.	ΔH^‡	ΔH	ΔH^‡	ΔH^(a)
MP2		21.8	−4.7	5.4	−15.8 (−20.8)
CCSD(T)^(b)		9.2	−18.7	2.2	−21.3 (−25.9)
CCSD		7.9	−22.5	2.9	−23.7 (−28.2)

B3LYP	20	5.2	−24.6	0.2	−28.1 (−32.3)
MPWB1K	44	7.6	−22.1	2.2	−25.2 (−29.5)
M06-2X	54	7.9	−20.2	2.9	−22.6 (−26.8)
B2PLYP	53	7.7	−20.1	1.3	−25.4 (−29.9)
B2PLYP-D3	53	7.2	−20.4	0.9	−25.6 (−30.1)
LC-ωPBE	0–100	7.8	−23.6	2.2	−26.4 (−30.4)
ωB97XD	0–100	8.6	−23.9	3.4	−26.1 (−30.2)

Notes. The percentage of HF exchange of the functionals is also indicated. Conversion factors: 1 kcal mol⁻¹ = 349.7 cm⁻¹ = 503.2 K ^(a) Reaction enthalpy for the (Z) isomer; in parenthesis, for the (E) isomer. ^(b)Single point at the MP2/aug-cc-pVTZ geometry.

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