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
相关论文
共 50 条
  • [21] Synthesis, Crystal Structure and Characterization of Cu(II) and Cd(II) Coordination Compounds Based on Ligand 2-(3-(Pyridin-2-yl)-1H-pyrazol-1-yl)acetic Acid
    Zhang, Ya-Jun
    Wang, Cui-Juan
    Mao, Kai-Li
    Liu, Xiao-Lei
    Huang, Shuai
    Tong, Yan
    Zhou, Xian-Li
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2014, 35 (07) : 2086 - 2092
  • [22] Copper(I) complexes with a 4-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidine ligand: Synthesis, structures and theoretical insights into the tuning of emission properties
    Skvortsova, Sofia, V
    Shekhovtsov, Nikita A.
    Rakhmanova, Marianna I.
    Samsonenko, Denis G.
    Nikolaenkova, Elena B.
    Bushuev, Mark B.
    INORGANIC CHEMISTRY COMMUNICATIONS, 2025, 174
  • [23] Synthesis and structure of a mixed crystal containing tris(4-pyridiniumyl)-1,3,5-triazine and benzenetetracarboxylate ions: constructing a new photochromic molecular system via self-assembly
    Fu, Zhiyong
    Zhang, Jie
    Zeng, Yu
    Tan, Yi
    Liao, Shijun
    Chen, Hengjun
    Dai, Jingcao
    CRYSTENGCOMM, 2012, 14 (03): : 786 - 788
  • [24] Crystal structure of 3-[(3,4-dinitro-1H-pyrazol-1-yl)-NNO-azoxy]-4-nitro-1,2,5-oxadiazole
    Dmitrienko, A. O.
    Konnov, A. A.
    Klenov, M. S.
    POWDER DIFFRACTION, 2021, 36 (03) : 176 - 180
  • [25] Comparative studies and modeling structures of two new isomers containing binuclear PdII complexes derived from 2,4,6-tri-(2-pyridyl)-1,3,5-triazine (TPTZ)
    Al-Assy, Waleed H.
    Mostafa, Mohsen M.
    SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 120 : 568 - 573
  • [26] Growth and X-ray structure of single crystals of 1,3,5-tris[(6,7-dimethyl-3-phenyl)quinoxaline-2-yl] benzene
    Blumstengel, S
    Borghesi, A
    Antolini, L
    Jandke, M
    Strohriegl, P
    SYNTHETIC METALS, 2001, 124 (01) : 245 - 247
  • [27] Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 5,5-dimethyl-2-(2,4,6-tris(trifluoromethyl)phenyl)-1,3,2-dioxaborinane
    Amarne, Hazem
    Helal, Wissam
    Taher, Deeb
    Korb, Markus
    Al-Hunaiti, Afnan
    MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 2022, 743 (01) : 77 - 88
  • [28] Solid-State Landscape of 4,4′-Azobis(3,5-dimethyl-1H-pyrazole) with the Isolation of Conformer-Dependent Polymorphs
    Milian, Simon
    Nasir, Jamal
    Gil-Hernandez, Beatriz
    Knedel, Tim-Oliver
    Moll, Bastian
    Boldog, Ishtvan
    Weingart, Oliver
    Guenne, Joern Schmedt Auf Der
    Janiak, Christoph
    CRYSTAL GROWTH & DESIGN, 2020, 20 (04) : 2721 - 2733
  • [29] Crystal structure of 3,3′-(E)-diazene-1,2-diylbis{4-[(3,4-dinitro-1H-pyrazol-1-yl)NNO-azoxy]-1,2,5-oxadiazole}
    Dmitrienko, A. O.
    Konnov, A. A.
    Klenov, M. S.
    POWDER DIFFRACTION, 2021, 36 (02) : 134 - 139
  • [30] Spin crossover in iron(II) hexafluorophosphate complexes with 2-(pyridin-2-yl)-4-(3,5-di-R-1H-pyrazol-1-yl)-6-methylpyrimidines
    Bushuev, Mark B.
    Vinogradova, Katerina A.
    Gatilov, Yuri V.
    Korolkov, Ilya V.
    Nikolaenkova, Elena B.
    Krivopalov, Viktor P.
    INORGANICA CHIMICA ACTA, 2017, 467 : 238 - 243
12345