Cocrystals of 3,5-Dimethyl-1H-pyrazole and Salicylic Acid: Controlled Formation of Trimers via O-H···N Hydrogen Bonds

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• 作者：Concepci&oacute ; n L&oacute ; pez ; Rosa M. Claramunt ; Marí ; a Á ; ngeles Garcí ; a ; Elena Pinilla ; M. Rosario Torres ; Ibon Alkorta ; José ; Elguero
• 刊名：Crystal Growth & Design
• 出版年：2007
• 出版时间：June 2007
• 年：2007
• 卷：7
• 期：6
• 页码：1176 - 1184
• 全文大小：374K
• 年卷期：v.7,no.6(June 2007)
• ISSN：1528-7505

文摘

Solid-state reactions of 3,5-dimethyl-1H-pyrazole (dmpz) and salicylic acid (sa) in different stoichiometries affordtwo different trimers whose structures have been determined by X-ray diffraction and analyzed by ¹³C and ¹⁵N solid-state nuclearmagnetic resonance spectroscopy. GIAO absolute shieldings at the B3LYP/6-311++G** level have been calculated and comparedwith the experimental chemical shifts. Hydrogen-bond interactions between dmpz and sa provide sufficient driving force to directmolecular recognition and crystal packing.