Graph-Set Analysis Helps To Understand Charge Transfer in a Novel Ionic Cocrystal When the ΔpKa Rule Fails

被引：23

作者：

Kavanagh, Oisin N. ^{[1
,2
]}

Walker, Gavin ^{[1
,2
]}

Lusi, Matteo ^{[2
]}

机构：

[1] Synth & Solid State Pharmaceut Ctr, Limerick, Ireland

[2] Univ Limerick, Dept Chem Sci, Limerick, Ireland

来源：

CRYSTAL GROWTH & DESIGN | 2019年 / 19卷 / 09期

基金：

爱尔兰科学基金会;

关键词：

HYDROGEN-BOND PATTERNS; SALT; POLYMORPHISM; CRYSTALS;

D O I：

10.1021/acs.cgd.9b00770

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The cocrystallization of lamotrigine and valproic acid affords an ionic cocrystal with improved dissolution rate and mechanical properties. The multidrug crystal has a stoichiometry that is known to positively impact the pharmacokinetics of the parent compounds. As such, the new form is a suitable epileptic treatment. From a crystal engineering perspective, the structure is sustained by a complex multimolecular motif that includes each conformer in both the protonated and deprotonated state. Statistical and computational analysis reveals that the presence of ancillary H-bond donors in an R-1(2)(4)DD (or R-2(2)(8)DD) fashion is critical to the ionization state of the components.

引用

页码：5308 / 5313

页数：6

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