Falk Jacqueline, Hofmann Detlef, Merz Klaus
Inorganic Chemistry, Ruhr-University Bochum, Universitaetsstrasse 150, Bochum 44801, Germany.
CRS 4, Piscina Manna 1, Pula 09010, Italy.
IUCrJ. 2018 Jul 27;5(Pt 5):569-573. doi: 10.1107/S2052252518009995. eCollection 2018 Sep 1.
The hypothesis that H/D exchange affects the structural formation of organic compounds in the solid state is supported by a deeper understanding of the altering polymorphism of ROY (a substance striking for its high number of polymorphic forms) through deuteration. Therefore, ROY was deuterated at its amine function, which leads to a seemingly small yet effective modification of the hydrogen-bond strength. In contrast to the crystallization of the non-deuterated ROY in methanol or ethanol, which leads to the simultaneous formation of two forms (OP and Y polymorphs), so-called concomitant polymorphs, the crystallization of -ROY leads to the selective formation of the Y polymorph exclusively. The preferred aggregation behavior of the Y form of -ROY is assigned to the weakening of an intramolecular hydrogen bond and a consequently strengthened intermolecular hydrogen bond after deuteration.
通过氘代对ROY（一种因其大量多晶型形式而引人注目的物质）不断变化的多晶型现象有了更深入的了解，这支持了氢/氘交换影响固态有机化合物结构形成的假说。因此，ROY在其胺官能团处进行了氘代，这导致氢键强度看似微小却有效的改变。与未氘代的ROY在甲醇或乙醇中结晶会同时形成两种形式（OP和Y多晶型），即所谓的伴随多晶型不同，-ROY的结晶仅导致Y多晶型的选择性形成。-ROY的Y形式的优先聚集行为归因于氘代后分子内氢键的减弱以及分子间氢键的相应增强。
