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

页码：15 / 21

页数：7

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