Ethenoadenine Precursor 7,8-dihydro-7-hydroxy-imidazo[2,1-i]purine IRC

The reaction of chloroacetaldehyde with adenine to form ethenoadenine has been modelled: this is an intrinsic reaction coordinate for the dehydration reaction at the 6-31G(d) level of theory using the wB97X-D functional. When chloroacetaldehyde reacts with adenine to form ethenoadenine the reaction can proceed by one of two routes dependent upon the orientation of the chloroacetaldehyde molecule with the adenine molecule. This model is based upon an orientation which would form the intermediate 7,8-dihydro-7-hydroxy-imidazo[2,1-i]purine.

氯乙醛（chloroacetaldehyde）与腺嘌呤（adenine）反应生成乙烯腺嘌呤（ethenoadenine）的过程已被建模，该模型采用wB97X-D泛函，在6-31G(d)理论基组水平下计算了该脱水反应的内禀反应坐标（intrinsic reaction coordinate，IRC）。当氯乙醛与腺嘌呤反应生成乙烯腺嘌呤时，反应可通过两条路径之一进行，具体路径取决于氯乙醛分子与腺嘌呤分子的相对取向。本模型基于能够生成中间体7,8-二氢-7-羟基-咪唑并[2,1-i]嘌呤的反应取向构建。