论文标题
与HCN和HNC在冰冷的谷物披风上的反应中形成的甘氨酸（HOCH $ _2 $ cn）
The formation of glycolonitrile (HOCH$_2$CN) from reactions of C$^+$ with HCN and HNC on icy grain mantles
论文作者
论文摘要
量子化学簇计算表明，C $^+$与嵌入冰冷谷物地幔表面中的HCN或HNC的反应可以解释最近检测到的分子糖氧化液，这被认为是核糖核化合物的重要预兆。从理论上讲，已经发现了沉积在冰披风上的阳离子的反应，从而导致了先前未知的途径，通往原始系统和星际培养基中有机化合物的重要途径。在密度函数理论中，涉及24小时$ _2 $ o的群集计算，c $^+ $与嵌入在冰中的HCN一致，以产生中性的HOCHNC自由基，没有障碍，以及H $ _3 $ O+作为副产品。如果Hochnc随后与H反应，则可以形成三种物种：HOCH $ _2 $ CN（异氰甲醇），HOCH $ _2 $ CN（糖氯硝那烯）和Hochnch。对于C $^ + $ + HNC在ICE上的反应，Hochcn和H $ _2 $ occn激进分子形式形式为中间人，其中第一个是通过H添加的糖甘油硝那硝基属的另一个直接前体。除了表征反应途径外，还提供了HCN和HNC启动簇以及HOCHNC冰结合的中间体的振动和电子光谱的预测。
Quantum chemical cluster calculations show that reactions of C$^+$ with HCN or HNC embedded in the surface of an icy grain mantle can account for the formation of a recently detected molecule, glycolonitrile, which is considered to be an important precursor to ribonucleic compounds. Reactions of cations deposited on ice mantles with minimal kinetic energy have been found theoretically to result in previously unknown pathways to significant organic compounds in protostellar systems and the interstellar medium. In density functional theory cluster calculations involving up to 24H$_2$O, C$^+$ reacts consistently with HCN embedded in ice to yield the neutral HOCHNC radical with no barrier, along with H$_3$O+ as a byproduct. If HOCHNC then reacts with H, three species can be formed: HOCH$_2$CN (isocyanomethanol), HOCH$_2$CN (glycolonitrile), and HOCHNCH. For the C$^+$ + HNC reaction on ice, the HOCHCN and H$_2$OCCN radicals form as intermediates, the first of which is another direct precursor to glycolonitrile via H addition. In addition to characterizing reaction pathways, predictions are provided of the vibrational and electronic spectra of the HCN and HNC starting clusters and the HOCHNC ice-bound intermediate.
