Adenine Formation without HCN

作者：Merz Kenneth M Jr; Aguiar Eduardo C; da Silva Joao Bosco P^*

来源：Journal of Physical Chemistry A, 2014, 118(20): 3637-3644.

DOI：10.1021/jp5018778

From a historic point of view adenine was always presumed to be the product of HCN pentamerization. In this work a new mechanism for adenine synthesis in the gas phase without HCN is proposed. The concept of retrosynthetic analysis was employed to create a tautomer of adenine, which can be reached from previously observed interstellar molecules C3NH and HNCNH and its isomer H2NCN. MP2/6-311++G(2d,2p) calculations were performed to calculate the Gibbs free energy of the minimum and the transition state (TS) structures involved in the six step mechanism. This new mechanism requires a smaller number of steps, the reaction energy is twice as exergonic, and the rate determining TS is lower in energy than the corresponding ones proposed elsewhere in the literature.

• 出版日期2014-5-22