Quantum chemical study of a new reaction pathway for the adenine formation in the interstellar space

V. P. Gupta; P. Tandon; P. Rawat; R. N. Singh; A. Singh

doi:10.1051/0004-6361/201015557

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Volume 528 (April 2011)

A&A, 528 (2011) A129

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Table 2

Computed reaction energies and estimated rate coefficients for the formation of adenine.

S. No.	Reaction steps	Reaction Energies (kcal/mol)^a		Rate
				Coefficients
				(cm³ s^-1)
		Gas phase	PCM	Gas phase


1	HCN+HCCN →	–21.69 (–14.86)	–16.27 (–10.51)	2.13 × 10^-17^b
	Molecule 1
2	Molecule 1 + H →	–107.03 (–97.69)	–112.39 (–103.46)	7.96 × 10^-9^b
	Molecule 2
3	Molecule 2 + NH₂	–47.13 (–43.86)	–41.03 (–38.93)	6.24 × 10^-12^b
	CN → Molecule3
4	Molecule 3 + CN	–88.34 (–83.71)	–96.56 (–90.39)	1.80 × 10^-9^c
	→ Molecule 4
5	Molecule 4 + H →	–76.50 (–70.06)	–70.56 (–66.16)	8.71 × 10^-9^c
	Molecule 5
6	(a)Molecule 5 + CN	–110.65 (–107.78)	–107.17 (–104.57)	1.89 × 10^-9^c
	→ Molecule 6a
	(adenine+HNC)
	(b)Molecule 5 + CN	–121.11 (–118.24)	–117.41 (–114.30)	1.91 × 10^-9^c
	→ Molecule 6b
	(adenine+HCN)

Notes.

^(a)

Energy difference in kcal/mol, with zero point corrected values in parentheses.

^(b)

Semiempirical values at 30 K (Eq. (1)).

^(c)

Upper limit (Eq. (2)).

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