English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/160924
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:


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
Issue Date2018
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
Identifiersdoi: 10.1007/s11224-017-0994-z
issn: 1040-0400
e-issn: 1572-9001
Appears in Collections:(IQM) Artículos
(ICMM) Artículos
Files in This Item:
File Description SizeFormat 
accesoRestringido.pdf15,38 kBAdobe PDFThumbnail
Show full item record
Review this work

Related articles:

WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.