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Title

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

AuthorsAlkorta, Ibon ; Reviriego, Felipe ; Elguero, José ; Monge, M. Ángeles ; Gutiérrez-Puebla, Enrique
KeywordsConformational preferences
DFT calculations
GIAO calculations
Pseudopolymorphism
Polymorphism
Issue Date2018
PublisherSpringer
CitationStructural Chemistry 29: 15-21 (2018)
AbstractThree 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.
Publisher version (URL)http://dx.doi.org/10.1007/s11224-017-0994-z
URIhttp://hdl.handle.net/10261/160924
Identifiersdoi: 10.1007/s11224-017-0994-z
issn: 1040-0400
e-issn: 1572-9001
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(ICMM) Artículos
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