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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Comment on 'Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies'
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Comment on 'Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies'

机译：评论“合理化氢键配合物的强度。从头算HF和DFT研究”

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摘要

A recent paper by O. Lukin and J. Lesczynski in The Journal of Physical Chemistry A addresses the important question of whether the stability of the hydrogen-bond complexes with amide-type donors and acceptors in solution can be predicted by empirical parameters derived from experimental studies and whether ab initio calculations perform significantly better in this context. The authors come to conclusion that "The results...indicate that the incremental approach considering primary and secondary electrostatic interactions can not be trusted. " and that the rationalization of hydrogen bonding in nucleobase-related complexes with secondary interactions as proposed on the basis of electrostatics by Jorgensen et al. is insufficient, particularly with respect to solvent effects. In view of the paramount significance of such hydrogen bonds in biological systems such as nucleic acid components, as well as in synthetic supramolecular complexes, in drug design, for new materials, and other applications, the strategy and conclusions of Lukin and Lesczynski deserve several comments. it should be borne in mind that empirical parameters such as ours are free from any mechanistic assumptions and, in contrast to the calculations by Jorgensen et al., are not restricted to consideration of electrostatic effects.
机译：O. Lukin和J. Lesczynski最近在《物理化学杂志》 A上发表的论文解决了一个重要问题，即能否通过实验得出的经验参数来预测溶液中具有酰胺型供体和受体的氢键配合物的稳定性。研究和从头算计算在此情况下的性能明显更好。作者得出的结论是：“结果……表明考虑到初级和次级静电相互作用的增量方法是不可信的。”并且，根据第二性相互作用提出的具有次级相互作用的核碱基相关复合物中氢键的合理化是合理的。 Jorgensen等人的静电学。不足，特别是在溶剂作用方面。鉴于此类氢键在生物系统（例如核酸成分）以及合成的超分子复合物中，在药物设计，新材料和其他应用中的最重要意义，Lukin和Lesczynski的策略和结论值得多加评论。应该记住的是，像我们这样的经验参数没有任何机械假设，并且与Jorgensen等人的计算相反，它不限于考虑静电效应。

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