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用量子化学从头计算法研究了HCN、HNC分子与H原子和电子加成生成的H_2CN自由基异构体的最低总能量构象和净电荷分布。计算结果表明,存在三种可能的H_2CN自由基异构体,即H_2CN(Ⅰ),H_2CN(Ⅱ)和H_2CN(Ⅲ),它们的相对稳定性为(Ⅰ)>(Ⅲ)>(Ⅱ)。根据计算和对反应(1)和反应(2)热化学估算结果。对H_2CN自由基在前生物有机合成中的作用进行了初步讨论,提出了H_2CN(Ⅲ)自由基是合成氨基酸的重要中间物的假设。结果还表明,在某些特殊条件下(如大气放电)HNC分子也是生命分子进化链中的一个重要中间物。
Quantum chemical ab initio method was used to study the lowest total energy conformation and net charge distribution of H 2 CN free radical isomers of HCN, HNC, H atoms and electron addition. The results show that there are three possible isomers of H 2 CN, namely H 2 CN (Ⅰ), H 2 CN (Ⅱ) and H 2 CN (Ⅲ), their relative stability is (Ⅰ)> (Ⅲ)> (Ⅱ). Calculations and thermochemical estimates of the reactions (1) and (2) are based on calculations. The role of H 2 CN in the prebiotic organic synthesis was discussed preliminarily. The hypothesis that H 2 CN (Ⅲ) free radical is an important intermediate for the synthesis of amino acids was proposed. The results also show that HNC molecules are also important intermediates in the evolutionary chain of life under certain special conditions (such as atmospheric discharges).