Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas
Autor(a) principal: | |
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Data de Publicação: | 2013 |
Tipo de documento: | Dissertação |
Idioma: | por |
Título da fonte: | Manancial - Repositório Digital da UFSM |
Texto Completo: | http://repositorio.ufsm.br/handle/1/10550 |
Resumo: | This study shows the influence of the molecular topology of the crystal of a series of 14 pyrazolo[1,5-a]pyrimidines. The topological data were obtained from X-ray diffraction data and energy stabilization were determined by thermal analysis and chemical computations. Topological analysis carried out was Molecular Coordination Number (NCM) using the Voronoi-Dirichlet polyhedra and Hirshfeld surface. The NCM found for the majority of compounds was 14. Furthermore, it was determined contact area and the solid angle between molecules of the first coordination sphere of the cluster. Several correlations between data were performed, where it is possible highlight the correlation between the area of contact of the cluster molecules and the interaction energy and the solid angle and interaction energy were established. These correlations showed that there is a proportionality between the data, showing that the greater the contact area, the greater the interaction energy for a series of pyrazolo[1,5-a]pyrimidine studied in this thesis. As the contact area, solid angle also presents proportionality with the calculated interaction energy. Among the atom-atom contacts present on the surface of the test compounds was observed that contacts C∙∙∙H and C∙∙∙C are key to stabilize the crystals. This result corroborates the hypothesis that the contact surface between the molecules would be the driving force for the crystalline arrangement. |
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Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinasEffect of molecular topology in crystal packing of Pyrazolo[1,5-a]pyrimidinesTopologia molecularPirazolo[1,5-a]pirimidinasDifratometria de raios-XCálculos computacionaisNúmero de coordenação molecularPoliedro de Voronoi-DirichletSuperfície de HirshfeldMolecular topologyPyrazolo[1,5-a]pyrimidinesX-ray diffractionComputational calculationsCoordination number molecular Voronoi-Dirichlet polyhedraHirshfeld surfaceCNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICAThis study shows the influence of the molecular topology of the crystal of a series of 14 pyrazolo[1,5-a]pyrimidines. The topological data were obtained from X-ray diffraction data and energy stabilization were determined by thermal analysis and chemical computations. Topological analysis carried out was Molecular Coordination Number (NCM) using the Voronoi-Dirichlet polyhedra and Hirshfeld surface. The NCM found for the majority of compounds was 14. Furthermore, it was determined contact area and the solid angle between molecules of the first coordination sphere of the cluster. Several correlations between data were performed, where it is possible highlight the correlation between the area of contact of the cluster molecules and the interaction energy and the solid angle and interaction energy were established. These correlations showed that there is a proportionality between the data, showing that the greater the contact area, the greater the interaction energy for a series of pyrazolo[1,5-a]pyrimidine studied in this thesis. As the contact area, solid angle also presents proportionality with the calculated interaction energy. Among the atom-atom contacts present on the surface of the test compounds was observed that contacts C∙∙∙H and C∙∙∙C are key to stabilize the crystals. This result corroborates the hypothesis that the contact surface between the molecules would be the driving force for the crystalline arrangement.Conselho Nacional de Desenvolvimento Científico e TecnológicoEste trabalho apresenta o estudo da influência da topologia molecular na organização cristalina de uma série de 14 pirazolo[1,5-a]pirimidinas. Os dados topológicos foram obtidos por difratometria de raios-X e os dados de energia de estabilização foram determinados por análises térmicas e cálculos computacionais. Dentre as análises topológicas realizadas destaca-se a determinação do Número de Coordenação Molecular (NCM) usando o Poliedro de Voronoi-Dirichlet e a Superfície de Hirshfeld. O NMC encontrado para a maioria dos compostos foi de 14. Além disso, foi determinada a área de contato, bem como o ângulo sólido entre as moléculas da primeira esfera de coordenação do cluster. Estabeleceu-se uma serie de correlações entre os dados obtidos, entre elas, destaca-se a correlação entre esta área de contato entre as moléculas do cluster e a energia de interação, bem como a correlação ângulo sólido e energia de interação. Ambas correlações mostraram que há uma proporcionalidade entre os dados, mostrando que quanto maior a área de contato, maior a energia de interação para a série de pirazolo[1,5-a]pirimidinas estudadas nesta dissertação. Assim como a área de contato, o ângulo sólido também apresenta uma proporcionalidade com a energia de interação calculada. Dentre os contatos átomo-átomo presentes na superfície dos compostos em estudo, observou-se que os contatos C∙∙∙H e C∙∙∙C são os principais para a estabilização dos cristais estudados. Este resultado corrobora com a hipótese de que a superfície de contato entre as moléculas seria a força motriz para o arranjo cristalino.Universidade Federal de Santa MariaBRQuímicaUFSMPrograma de Pós-Graduação em QuímicaFrizzo, Clarissa Piccininhttp://lattes.cnpq.br/0029279904716491Martins, Marcos Antonio Pintohttp://lattes.cnpq.br/6457412713967642Ducati, Lucas Coluccihttp://lattes.cnpq.br/1605430966535142Tier, Aniele Zolin2014-08-052014-08-052013-02-27info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisapplication/pdfapplication/pdfTIER, Aniele Zolin. Effect of molecular topology in crystal packing of Pyrazolo[1,5-a]pyrimidines. 2013. 217 f. Dissertação (Mestrado em Química) - Universidade Federal de Santa Maria, Santa Maria, 2013.http://repositorio.ufsm.br/handle/1/10550porinfo:eu-repo/semantics/openAccessreponame:Manancial - Repositório Digital da UFSMinstname:Universidade Federal de Santa Maria (UFSM)instacron:UFSM2023-06-27T14:41:10Zoai:repositorio.ufsm.br:1/10550Biblioteca Digital de Teses e Dissertaçõeshttps://repositorio.ufsm.br/ONGhttps://repositorio.ufsm.br/oai/requestatendimento.sib@ufsm.br||tedebc@gmail.comopendoar:2023-06-27T14:41:10Manancial - Repositório Digital da UFSM - Universidade Federal de Santa Maria (UFSM)false |
dc.title.none.fl_str_mv |
Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas Effect of molecular topology in crystal packing of Pyrazolo[1,5-a]pyrimidines |
title |
Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas |
spellingShingle |
Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas Tier, Aniele Zolin Topologia molecular Pirazolo[1,5-a]pirimidinas Difratometria de raios-X Cálculos computacionais Número de coordenação molecular Poliedro de Voronoi-Dirichlet Superfície de Hirshfeld Molecular topology Pyrazolo[1,5-a]pyrimidines X-ray diffraction Computational calculations Coordination number molecular Voronoi-Dirichlet polyhedra Hirshfeld surface CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
title_short |
Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas |
title_full |
Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas |
title_fullStr |
Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas |
title_full_unstemmed |
Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas |
title_sort |
Efeito da topologia molecular no empacotamento cristalino de Pirazolo[1,5-a]pirimidinas |
author |
Tier, Aniele Zolin |
author_facet |
Tier, Aniele Zolin |
author_role |
author |
dc.contributor.none.fl_str_mv |
Frizzo, Clarissa Piccinin http://lattes.cnpq.br/0029279904716491 Martins, Marcos Antonio Pinto http://lattes.cnpq.br/6457412713967642 Ducati, Lucas Colucci http://lattes.cnpq.br/1605430966535142 |
dc.contributor.author.fl_str_mv |
Tier, Aniele Zolin |
dc.subject.por.fl_str_mv |
Topologia molecular Pirazolo[1,5-a]pirimidinas Difratometria de raios-X Cálculos computacionais Número de coordenação molecular Poliedro de Voronoi-Dirichlet Superfície de Hirshfeld Molecular topology Pyrazolo[1,5-a]pyrimidines X-ray diffraction Computational calculations Coordination number molecular Voronoi-Dirichlet polyhedra Hirshfeld surface CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
topic |
Topologia molecular Pirazolo[1,5-a]pirimidinas Difratometria de raios-X Cálculos computacionais Número de coordenação molecular Poliedro de Voronoi-Dirichlet Superfície de Hirshfeld Molecular topology Pyrazolo[1,5-a]pyrimidines X-ray diffraction Computational calculations Coordination number molecular Voronoi-Dirichlet polyhedra Hirshfeld surface CNPQ::CIENCIAS EXATAS E DA TERRA::QUIMICA |
description |
This study shows the influence of the molecular topology of the crystal of a series of 14 pyrazolo[1,5-a]pyrimidines. The topological data were obtained from X-ray diffraction data and energy stabilization were determined by thermal analysis and chemical computations. Topological analysis carried out was Molecular Coordination Number (NCM) using the Voronoi-Dirichlet polyhedra and Hirshfeld surface. The NCM found for the majority of compounds was 14. Furthermore, it was determined contact area and the solid angle between molecules of the first coordination sphere of the cluster. Several correlations between data were performed, where it is possible highlight the correlation between the area of contact of the cluster molecules and the interaction energy and the solid angle and interaction energy were established. These correlations showed that there is a proportionality between the data, showing that the greater the contact area, the greater the interaction energy for a series of pyrazolo[1,5-a]pyrimidine studied in this thesis. As the contact area, solid angle also presents proportionality with the calculated interaction energy. Among the atom-atom contacts present on the surface of the test compounds was observed that contacts C∙∙∙H and C∙∙∙C are key to stabilize the crystals. This result corroborates the hypothesis that the contact surface between the molecules would be the driving force for the crystalline arrangement. |
publishDate |
2013 |
dc.date.none.fl_str_mv |
2013-02-27 2014-08-05 2014-08-05 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/masterThesis |
format |
masterThesis |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
TIER, Aniele Zolin. Effect of molecular topology in crystal packing of Pyrazolo[1,5-a]pyrimidines. 2013. 217 f. Dissertação (Mestrado em Química) - Universidade Federal de Santa Maria, Santa Maria, 2013. http://repositorio.ufsm.br/handle/1/10550 |
identifier_str_mv |
TIER, Aniele Zolin. Effect of molecular topology in crystal packing of Pyrazolo[1,5-a]pyrimidines. 2013. 217 f. Dissertação (Mestrado em Química) - Universidade Federal de Santa Maria, Santa Maria, 2013. |
url |
http://repositorio.ufsm.br/handle/1/10550 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Universidade Federal de Santa Maria BR Química UFSM Programa de Pós-Graduação em Química |
publisher.none.fl_str_mv |
Universidade Federal de Santa Maria BR Química UFSM Programa de Pós-Graduação em Química |
dc.source.none.fl_str_mv |
reponame:Manancial - Repositório Digital da UFSM instname:Universidade Federal de Santa Maria (UFSM) instacron:UFSM |
instname_str |
Universidade Federal de Santa Maria (UFSM) |
instacron_str |
UFSM |
institution |
UFSM |
reponame_str |
Manancial - Repositório Digital da UFSM |
collection |
Manancial - Repositório Digital da UFSM |
repository.name.fl_str_mv |
Manancial - Repositório Digital da UFSM - Universidade Federal de Santa Maria (UFSM) |
repository.mail.fl_str_mv |
atendimento.sib@ufsm.br||tedebc@gmail.com |
_version_ |
1805922117167874048 |