研究通过CBS-QB3计算探讨了氢氰酸(HCN)和异氰酸(HNC)寡聚化形成腺嘌呤的潜在能量表面。发现直接的寡聚化反应激活能高达数百千焦/摩尔，这在星际空间或泰坦大气中无法有效进行。然而，当起始物为HCNH+时，连续添加HCN或HNC的激活能显著降低。尽管某些阶段的寡聚化可能在泰坦大气条件下发生，但质子催化下的腺嘌呤合成在这些环境中仍不高效。
摘要：
We explored the potential energy surfaces for adenine synthesis by oligomerizations of HCN or HNC from CBS-QB3 calculations. The pathways have been obtained for the formation of the covalently bound HCN dimer, trimer, tetramer, and pentamer (adenine) by sequential additions of HCN or HNC. The activation energies of the individual oligomerization stages are a few hundred kilojoules per mole, which prevent efficient adenine synthesis in interstellar space or in the atmosphere of Titan. On the other hand, when the oligomerizations start from HCNH+, the activation energies of sequential HCN or HNC additions are significantly reduced. Kinetic analyses results suggest that adenine synthesis by proton-catalyzed oligomerizations cannot occur efficiently in interstellar space or in the atmosphere of Titan, even though some oligomerization stages can occur under the latter condition.
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