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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ab Initio Study of Nitromethane Deprotonation by (OH)~-·nH_2O Clusters
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Ab Initio Study of Nitromethane Deprotonation by (OH)~-·nH_2O Clusters

机译：（OH）〜·nH_2O团簇对硝基甲烷脱质子反应的从头算研究

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摘要

The deprotonation of nitromethane by (OH)~-·nH_2O clusters has been studied. Ab initio quantum chemistry calculations including electron correlation are used to determine the geometries, energetics, and natural bond orbital electronic populations of reactants, transition states, and products for the cases of n = 0 and n = 2. An analysis of the negative charge redistribution during the reactions is given. In particular, special attention is devoted to the evolution of the negative charge on carbon, which has been implicated in the past in the observed anomalous values of the Bronsted parameter in the reaction of interest, the so-called "nitroalkane anomaly". Finally, the deprotonation of nitromethane by (OH)~- is compared with the analogous reaction involving acetonitrile; the results suggest that the high electron affinity of the NO_2 group is critical for the existence of the nitroalkane anomaly.
机译：研究了（OH）〜-nH_2O簇对硝基甲烷的质子化反应。从头算量子化学计算（包括电子相关性）用于确定n = 0和n = 2情况下反应物的几何形状，能级和自然键轨道电子种群，过渡态和乘积。负电荷再分布分析在反应期间给出。尤其要特别注意碳上负电荷的演变，这过去与所关注的反应中所观察到的布朗斯台德参数异常值有关，即所谓的“硝基烷异常”。最后，将（OH）〜-对硝基甲烷的去质子作用与涉及乙腈的类似反应进行了比较。结果表明，NO_2基团的高电子亲和力对于硝基烷异常的存在至关重要。

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