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http://hdl.handle.net/10261/160924
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Alkorta, Ibon | - |
dc.contributor.author | Reviriego, Felipe | - |
dc.contributor.author | Elguero, José | - |
dc.contributor.author | Monge, M. Ángeles | - |
dc.contributor.author | Gutiérrez-Puebla, Enrique | - |
dc.date.accessioned | 2018-02-19T12:04:39Z | - |
dc.date.available | 2018-02-19T12:04:39Z | - |
dc.date.issued | 2018 | - |
dc.identifier | doi: 10.1007/s11224-017-0994-z | - |
dc.identifier | issn: 1040-0400 | - |
dc.identifier | e-issn: 1572-9001 | - |
dc.identifier.citation | Structural Chemistry 29: 15-21 (2018) | - |
dc.identifier.uri | http://hdl.handle.net/10261/160924 | - |
dc.description.abstract | 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. | - |
dc.description.sponsorship | This work was carried out with financial support from the Ministerio de Economía y Competitividad (Project Nos. CTQ2015-63997-C2-2-P and MAT2013-45460-R), Comunidad Autónoma de Madrid (Project Fotocarbon, ref. S2013/MIT-2841 and Project PHAMA_2.0, ref. S2013/MIT-2740). Computer, storage and other resources from the CTI (CSIC) are gratefully acknowledged. This publication is dedicated to our friend Professor Viktor Milata for his contributions to this field. | - |
dc.publisher | Springer Nature | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/CTQ2015-63997-C2-2-P | - |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/MAT2013-45460-R | - |
dc.rights | closedAccess | - |
dc.subject | Conformational preferences | - |
dc.subject | DFT calculations | - |
dc.subject | GIAO calculations | - |
dc.subject | Pseudopolymorphism | - |
dc.subject | Polymorphism | - |
dc.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 | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1007/s11224-017-0994-z | - |
dc.relation.publisherversion | http://dx.doi.org/10.1007/s11224-017-0994-z | - |
dc.date.updated | 2018-02-19T12:04:39Z | - |
dc.description.version | Peer Reviewed | - |
dc.language.rfc3066 | eng | - |
dc.contributor.funder | Ministerio de Economía, Industria y Competitividad (España) | - |
dc.contributor.funder | Comunidad de Madrid | - |
dc.relation.csic | Sí | - |
dc.identifier.funder | http://dx.doi.org/10.13039/100012818 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100010198 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.fulltext | No Fulltext | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | none | - |
item.openairetype | artículo | - |
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