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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the gas phase hydrogen bond complexes between formic acid and hydroperoxyl radical. A theoretical study
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On the gas phase hydrogen bond complexes between formic acid and hydroperoxyl radical. A theoretical study

机译：在气相上，甲酸和氢过氧自由基之间形成氢键络合物。理论研究

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摘要

We present a systematic study on the gas-phase hydrogen-bonded complexes formed between formic acid and hydroperoxyl radical, which has been carried out by using B3LYP and CCSD(T) theoretical approaches in connection with the 6-311+G(2df, 2p) basis set. For all complexes we have employed the AIM theory by Bader and the NBO partition scheme by Weinhold to analyze the bonding features. We have found 17 stationary points, and 11 of them present a cyclic structure. Their computed stabilites vary from 0.3 to 11.3 kcal/mol, depending on several factors, such as involvment in the hydrogen bond interaction, the geometrical constraints, and the possible concurrence of further effects such as resonance-assisted hydrogen bonds or inductive effects. In addition, three stationary points correspond to transition structures involving a double proton-transfer process whose features are also analyzed.
机译：我们对甲酸和氢过氧自由基之间形成的气相氢键配合物进行了系统的研究，已通过使用B3LYP和CCSD（T）理论方法结合6-311 + G（2df，2p）进行了研究。 ）基础集。对于所有复合物，我们都使用了Bader的AIM理论和Weinhold的NBO分区方案来分析键合特征。我们发现了17个固定点，其中11个呈循环结构。它们的计算出的稳定剂在0.3至11.3 kcal / mol之间变化，具体取决于几个因素，例如参与氢键相互作用，几何约束以及可能并发其他效应（如共振辅助氢键或感应效应）。另外，三个固定点对应于涉及双质子转移过程的过渡结构，其特征也得到了分析。

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