Afonin Andrei V, Vashchenko Alexander V
Institute of Chemistry, Siberian Division of Russian Academy of Sciences, Irkutsk, Russia.
J Comput Chem. 2020 May 15;41(13):1285-1298. doi: 10.1002/jcc.26175. Epub 2020 Feb 15.
Using the molecular tailoring and function-based approaches allows one to divide the energy of the O─H⋯O═C resonance-assisted hydrogen bond in a series of the β-diketones into resonance and hydrogen bonding components. The magnitude of the resonance component is assessed as about 6 kcal mol . This value increases by ca. 1 kcal mol on going from the weak to strong resonance-assisted hydrogen bonding. The magnitude of the hydrogen bonding component varies in the wide range from 2 to 20 kcal mol depending on the structure of the β-diketone in question.
采用分子剪裁和基于功能的方法，可以将一系列β-二酮中O─H⋯O═C共振辅助氢键的能量划分为共振和氢键成分。共振成分的大小估计约为6千卡/摩尔。从弱共振辅助氢键到强共振辅助氢键，该值大约增加1千卡/摩尔。氢键成分的大小根据所讨论的β-二酮的结构在2至20千卡/摩尔的宽范围内变化。
