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The unique role of the nitro group in intramolecular interactions: chloronitromethanes

机译：硝基在分子内相互作用中的独特作用：氯硝基甲烷

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摘要

We have extended an earlier crystallographic/computational study which revealed an exceptionally short C-Cl bond in chlorotrinitromethane, Cl-C(NO2)(3). We show that the C-Cl bond length progressively decreases when NO2 groups are introduced into chloromethane. This is attributed to intramolecular attractive interactions between the chlorine and the closest NO2 oxygens. Computed electrostatic potentials on molecular surfaces support this interpretation, as well as the N-O interactions between neighboring NO2 groups that help to determine the molecular conformations. The calculated C-Cl bond energies decrease as the NO2 groups are added, which is expected, but means that the usual inverse relationship between bond energy and bond length is not being obeyed. For purposes of comparison, the computational analyses, which were primarily at the B3PW91/6-311G(3d,2p) level, were also carried out for the corresponding chlorocyanomethanes and chlorofluoromethanes. These do not show anomalously short C-Cl bond distances.
机译：我们已经扩展了早期的晶体学/计算研究，该研究表明氯三硝基甲烷Cl-C（NO2）（3）中的C-Cl键非常短。我们表明，当将NO2基团引入氯甲烷时，C-Cl键的长度逐渐减小。这归因于氯和最接近的NO 2氧之间的分子内吸引相互作用。分子表面上计算出的静电势支持这种解释，以及相邻的NO2基团之间的N-O相互作用有助于确定分子构象。随着添加NO 2基团，计算出的C-Cl键能降低，这是可以预期的，但是这意味着没有遵守键能与键长之间通常的反比关系。为了进行比较，还对相应的氯氰甲烷和氯氟甲烷进行了主要在B3PW91 / 6-311G（3d，2p）水平的计算分析。这些没有显示出异常短的C-Cl键距离。

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