The structure of 2,4,6-tris(1H-pyrazol-1-yl)-1,3,5-triazine in the solid state: on polymorphs, pseudopolymorphs and co-crystals

被引：2
|
作者：
Alkorta, Ibon [1 ]
Reviriego, Felipe [1 ]
Elguero, Jose [1 ]
Angeles Monge, M. [2 ]
Gutierrez-Puebla, Enrique [2 ]
机构：
[1] CSIC, Inst Quim Med, Juan de la Cierva 3, E-28006 Madrid, Spain
[2] Inst Ciencia Mat Madrid ICMM CSIC, Dept Nuevas Arquitecturas Quim Mat, Sor Juana Ines de la Cruz 3, Madrid 28049, Spain
来源：
STRUCTURAL CHEMISTRY | 2018年 / 29卷 / 01期
关键词：
Polymorphism; Pseudopolymorphism; DFT calculations; GIAO calculations; Conformational preferences; RHENIUM(I) CARBONYL-COMPLEXES; MOLECULAR-ORBITAL METHODS; SOLUTION FLUXIONALITY; DENSITY FUNCTIONALS; CHEMICAL-SHIFTS; NMR; THERMOCHEMISTRY; C-13; TPT; BR;
D O I：
10.1007/s11224-017-0994-z
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Three structures of 2,4,6-tris(1H-pyrazol-1-yl)-1,3,5-triazine (TPT) have been determined at 193 K: the isolated molecule (2a), a solvate containing molecules of water and acetonitrile (2b) and a complex of two molecules of TPT and three molecules of water (2c). To discuss the structures, B3LYP/6-311++G(d,p) calculations have been carried out, in particular, in what concerns hydrogen bonds.
引用
收藏
页码：15 / 21
页数：7
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