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首页> 外文期刊>Chemistry: A European journal >Quantifying homo- and heteromolecular hydrogen bonds as a guide for adduct formation
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Quantifying homo- and heteromolecular hydrogen bonds as a guide for adduct formation

机译：定量均氢和异氢键作为加合物形成的指导

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摘要

An investigation into the predictability of molecular adduct formation is presented by using the approach of hydrogen bond propensity. Along with the predictions, crystallisation reactions (1a-1j) were carried out between the anti-malarial drug pyrimethamine (1) and the acids oxalic (a), malonic (b), acetylenedicarboxylic (c), adipic (d), pimelic (e), suberic (f), azelaic acids (g), as well as hexachlorobenzene (h), 1,4-diiodobenzene (i), and 1,4-diiodotetrafluorobenzene (j); seven (1a to 1g) of these successfully formed salts. Five of these seven salts were found to be either hydrated or solvated. Hydrogen bond propensity calculations predict that hydrogen bonds between 1 and acids a-g are more likely to form rather than the H bonds involved in self-association, providing a rationale for the observation of the seven new salts. In contrast, propensity of hydrogen bonds between 1 and h-j is much smaller as compared to other bonds predicted for self-association/solvate formation, in agreement with the observed unsuccessful reactions.
机译：利用氢键倾向性方法对分子加合物形成的可预测性进行了研究。与预测一起，在抗疟药乙胺嘧啶（1）与酸草酸（a），丙二酸（b），乙炔二羧酸（c），己二酸（d），庚二酸（a）之间进行结晶反应（1a-1j）。 e），辛二酸（f），壬二酸（g）以及六氯苯（h），1,4-二碘苯（i）和1,4-二碘四氟苯（j）;这些成功形成的盐有7种（1a至1g）。发现这七个盐中的五个被水合或溶剂化。氢键倾向计算预测，1和酸a-g之间的氢键比形成自缔合的H键更容易形成，为观察这7种新盐提供了理论依据。相反，与所预测的自缔合/溶剂化物形成的其他键相比，在1和h-j之间的氢键倾向要小得多，这与观察到的不成功的反应一致。

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