PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA
Autor(a) principal: | |
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Data de Publicação: | 2020 |
Tipo de documento: | Dissertação |
Idioma: | por |
Título da fonte: | Biblioteca Digital de Teses e Dissertações da UFMA |
Texto Completo: | https://tedebc.ufma.br/jspui/handle/tede/tede/3949 |
Resumo: | In this work, we synthesize and characterize the Ni(II)(L-threonine)2(H2O)2 crystal. Ni(II)(L-threonine)2(H2O)2 single crystals were grown by the slow evaporation method, and L-threonine must be anionically shaped to have proper crystal growth, the duration was a maximum of one month until the first crystals appeared, then the sample was characterized by the X-ray diffraction (XRD) technique in which the Rietveld refinement to determine material structure. The XRD analysis and Rietveld method confirmed that the Ni(L-threonine)2 complex crystallizes in the orthorhombic form of space group C2221, Z = 8, with the lattice parameters a = 5.7645 Å, b = 10, 1483(2) Å, c = 22, 2144(5) Å, with volume V = 1299.54(4) Å3 . The crystal was also subjected to Raman spectroscopy analysis, where the behavior of the phonons at room temperature was studied, with the following polarizations: X(YY)X, X(YZ)X, Y(XX)Y, Y(XZ )Y, Y(ZZ)Y, Z(XX)Z, Z(XY)Z and Z(YY)Z, whereupon was observed, according to vibrational modes, that the crystalline structure of this complex has a stable behavior, that is , the modes coincide in parallel polarizations. Thus, only two polarizations were chosen for assignment analysis of these modes, being Z(XX)Z and Z(XY)Z. we was also performed computational computation via density functional theory (DFT), in order to assist in the assignment of vibrational modes, where it was evident the types of vibrations that occur between atomic bonds, especially those involving the nickel atom. The results, at low temperatures, showed that most vibrational modes follow the natural tendency of the phonos (displacement to higher energies with decreasing temperature). |
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MENEZES, Alan Silva dehttp://lattes.cnpq.br/0383834501086115MENEZES, Alan Silva dehttp://lattes.cnpq.br/0383834501086115SANTOS, Clenilton Costa doshttp://lattes.cnpq.br/9192468880980905BARBOSA, Diego Augusto Batistahttp://lattes.cnpq.br/6053730652727201http://lattes.cnpq.br/9350081117472824PINTO, João Victor Conceição2022-08-12T11:05:07Z2020-02-28PINTO, João Victor Conceição. Propriedades vibracionais do cristal de ni(ii)(l-treonina)2(h2o)2 em temperatura ambiente e em função da temperatura. 2020. 101 f. Dissertação( Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís, 2020.https://tedebc.ufma.br/jspui/handle/tede/tede/3949In this work, we synthesize and characterize the Ni(II)(L-threonine)2(H2O)2 crystal. Ni(II)(L-threonine)2(H2O)2 single crystals were grown by the slow evaporation method, and L-threonine must be anionically shaped to have proper crystal growth, the duration was a maximum of one month until the first crystals appeared, then the sample was characterized by the X-ray diffraction (XRD) technique in which the Rietveld refinement to determine material structure. The XRD analysis and Rietveld method confirmed that the Ni(L-threonine)2 complex crystallizes in the orthorhombic form of space group C2221, Z = 8, with the lattice parameters a = 5.7645 Å, b = 10, 1483(2) Å, c = 22, 2144(5) Å, with volume V = 1299.54(4) Å3 . The crystal was also subjected to Raman spectroscopy analysis, where the behavior of the phonons at room temperature was studied, with the following polarizations: X(YY)X, X(YZ)X, Y(XX)Y, Y(XZ )Y, Y(ZZ)Y, Z(XX)Z, Z(XY)Z and Z(YY)Z, whereupon was observed, according to vibrational modes, that the crystalline structure of this complex has a stable behavior, that is , the modes coincide in parallel polarizations. Thus, only two polarizations were chosen for assignment analysis of these modes, being Z(XX)Z and Z(XY)Z. we was also performed computational computation via density functional theory (DFT), in order to assist in the assignment of vibrational modes, where it was evident the types of vibrations that occur between atomic bonds, especially those involving the nickel atom. The results, at low temperatures, showed that most vibrational modes follow the natural tendency of the phonos (displacement to higher energies with decreasing temperature).Neste trabalho, realizamos a síntese e caracterização do cristal de Ni(II)(L-treonina)2(H2O)2. O crescimento dos monocristais de Ni(II)(L-treonina)2(H2O)2 foi feito pelo método de evaporação lenta, sendo que a L-treonina tem que apresentar a forma aniônica para ter um crescimento adequado dos cristais, a duração foi no máximo de um mês até que surgiram os primeiros cristais, depois a amostra foi caracterizada pela técnica de difração de Raios-X (DRX), na qual foi utilizado o refinamento Rietveld a fim de determinar a estrutura do material. Com a análise de DRX e método Rietveld foi confirmado que o complexo Ni(L-treonina)2 se cristaliza na forma ortorrômbica de grupo espacial C2221, Z=8, com os parâmetros de rede a = 5, 7645 Å, b = 10, 1483(2) Å, c = 22, 2144(5) Å, com volume V = 1299, 54(4) Å3. O cristal também foi submetido a análise de espectroscopia Raman, onde foi realizado o estudo do comportamento dos fônons à temperatura ambiente, com as seguintes polarizações: X(YY)X, X(YZ)X, Y(XX)Y, Y(XZ)Y, Y(ZZ)Y, Z(XX)Z, Z(XY)Z e Z(YY)Z, no qual foi observado, de acordo com os modos vibracionais, que a estrutura cristalina desse complexo tem um comportamento estável, isto é, os modos coincidem nas polarizações paralelas. Dessa forma, foram escolhidas apenas duas polarizações para análise de atribuição desses modos, sendo Z(XX)Z e Z(XY)Z. Nós realizamos também cálculo computacional via teoria do funcional da densidade (DFT), com o intuito de auxiliar na atribuição dos modos vibracionais, onde ficou evidente os tipos de vibrações que ocorrem entre as ligações atômicas, principalmente as que envolvem o átomo de níquel. Os resultados, em baixas temperaturas, mostraram que a maioria dos modos vibracionais seguem a tendência natural dos fônons (deslocamento para maiores energias com a diminuição de temperatura).Submitted by Maria Aparecida (cidazen@gmail.com) on 2022-08-12T11:05:07Z No. of bitstreams: 1 João Victor Conceição Dissertação.pdf: 26765285 bytes, checksum: e8dc7d0c6adfb7e35bb891e888692a51 (MD5)Made available in DSpace on 2022-08-12T11:05:07Z (GMT). No. of bitstreams: 1 João Victor Conceição Dissertação.pdf: 26765285 bytes, checksum: e8dc7d0c6adfb7e35bb891e888692a51 (MD5) Previous issue date: 2020-02-28CAPESFAPEMAapplication/pdfporUniversidade Federal do MaranhãoPROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA/CCETUFMABrasilDEPARTAMENTO DE FÍSICA/CCETTreonina;Cristais;EspectroscopiaThreonine;Crystals;SpectroscopyEstrutura de Líquidos e Sólidos; CristalografiaPROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURAVIBRATIONAL PROPERTIES OF CRYSTAL Ni(II)(L-TREONINE)2(H2O)2 IN TEMPERATURE ENVIRONMENT AND TEMPERATURE FUNCTIONinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/openAccessreponame:Biblioteca Digital de Teses e Dissertações da UFMAinstname:Universidade Federal do Maranhão (UFMA)instacron:UFMAORIGINALJoão Victor Conceição Dissertação.pdfJoão Victor Conceição Dissertação.pdfapplication/pdf26765285http://tedebc.ufma.br:8080/bitstream/tede/3949/2/Jo%C3%A3o+Victor+Concei%C3%A7%C3%A3o+Disserta%C3%A7%C3%A3o.pdfe8dc7d0c6adfb7e35bb891e888692a51MD52LICENSElicense.txtlicense.txttext/plain; charset=utf-82255http://tedebc.ufma.br:8080/bitstream/tede/3949/1/license.txt97eeade1fce43278e63fe063657f8083MD51tede/39492022-08-12 08:05:07.164oai:tede2: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Biblioteca Digital de Teses e Dissertaçõeshttps://tedebc.ufma.br/jspui/PUBhttp://tedebc.ufma.br:8080/oai/requestrepositorio@ufma.br||repositorio@ufma.bropendoar:21312022-08-12T11:05:07Biblioteca Digital de Teses e Dissertações da UFMA - Universidade Federal do Maranhão (UFMA)false |
dc.title.por.fl_str_mv |
PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA |
dc.title.alternative.eng.fl_str_mv |
VIBRATIONAL PROPERTIES OF CRYSTAL Ni(II)(L-TREONINE)2(H2O)2 IN TEMPERATURE ENVIRONMENT AND TEMPERATURE FUNCTION |
title |
PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA |
spellingShingle |
PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA PINTO, João Victor Conceição Treonina; Cristais; Espectroscopia Threonine; Crystals; Spectroscopy Estrutura de Líquidos e Sólidos; Cristalografia |
title_short |
PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA |
title_full |
PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA |
title_fullStr |
PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA |
title_full_unstemmed |
PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA |
title_sort |
PROPRIEDADES VIBRACIONAIS DO CRISTAL DE Ni(II)(L-TREONINA)2(H2O)2 EM TEMPERATURA AMBIENTE E EM FUNÇÃO DA TEMPERATURA |
author |
PINTO, João Victor Conceição |
author_facet |
PINTO, João Victor Conceição |
author_role |
author |
dc.contributor.advisor1.fl_str_mv |
MENEZES, Alan Silva de |
dc.contributor.advisor1Lattes.fl_str_mv |
http://lattes.cnpq.br/0383834501086115 |
dc.contributor.referee1.fl_str_mv |
MENEZES, Alan Silva de |
dc.contributor.referee1Lattes.fl_str_mv |
http://lattes.cnpq.br/0383834501086115 |
dc.contributor.referee2.fl_str_mv |
SANTOS, Clenilton Costa dos |
dc.contributor.referee2Lattes.fl_str_mv |
http://lattes.cnpq.br/9192468880980905 |
dc.contributor.referee3.fl_str_mv |
BARBOSA, Diego Augusto Batista |
dc.contributor.referee3Lattes.fl_str_mv |
http://lattes.cnpq.br/6053730652727201 |
dc.contributor.authorLattes.fl_str_mv |
http://lattes.cnpq.br/9350081117472824 |
dc.contributor.author.fl_str_mv |
PINTO, João Victor Conceição |
contributor_str_mv |
MENEZES, Alan Silva de MENEZES, Alan Silva de SANTOS, Clenilton Costa dos BARBOSA, Diego Augusto Batista |
dc.subject.por.fl_str_mv |
Treonina; Cristais; Espectroscopia |
topic |
Treonina; Cristais; Espectroscopia Threonine; Crystals; Spectroscopy Estrutura de Líquidos e Sólidos; Cristalografia |
dc.subject.eng.fl_str_mv |
Threonine; Crystals; Spectroscopy |
dc.subject.cnpq.fl_str_mv |
Estrutura de Líquidos e Sólidos; Cristalografia |
description |
In this work, we synthesize and characterize the Ni(II)(L-threonine)2(H2O)2 crystal. Ni(II)(L-threonine)2(H2O)2 single crystals were grown by the slow evaporation method, and L-threonine must be anionically shaped to have proper crystal growth, the duration was a maximum of one month until the first crystals appeared, then the sample was characterized by the X-ray diffraction (XRD) technique in which the Rietveld refinement to determine material structure. The XRD analysis and Rietveld method confirmed that the Ni(L-threonine)2 complex crystallizes in the orthorhombic form of space group C2221, Z = 8, with the lattice parameters a = 5.7645 Å, b = 10, 1483(2) Å, c = 22, 2144(5) Å, with volume V = 1299.54(4) Å3 . The crystal was also subjected to Raman spectroscopy analysis, where the behavior of the phonons at room temperature was studied, with the following polarizations: X(YY)X, X(YZ)X, Y(XX)Y, Y(XZ )Y, Y(ZZ)Y, Z(XX)Z, Z(XY)Z and Z(YY)Z, whereupon was observed, according to vibrational modes, that the crystalline structure of this complex has a stable behavior, that is , the modes coincide in parallel polarizations. Thus, only two polarizations were chosen for assignment analysis of these modes, being Z(XX)Z and Z(XY)Z. we was also performed computational computation via density functional theory (DFT), in order to assist in the assignment of vibrational modes, where it was evident the types of vibrations that occur between atomic bonds, especially those involving the nickel atom. The results, at low temperatures, showed that most vibrational modes follow the natural tendency of the phonos (displacement to higher energies with decreasing temperature). |
publishDate |
2020 |
dc.date.issued.fl_str_mv |
2020-02-28 |
dc.date.accessioned.fl_str_mv |
2022-08-12T11:05:07Z |
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.citation.fl_str_mv |
PINTO, João Victor Conceição. Propriedades vibracionais do cristal de ni(ii)(l-treonina)2(h2o)2 em temperatura ambiente e em função da temperatura. 2020. 101 f. Dissertação( Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís, 2020. |
dc.identifier.uri.fl_str_mv |
https://tedebc.ufma.br/jspui/handle/tede/tede/3949 |
identifier_str_mv |
PINTO, João Victor Conceição. Propriedades vibracionais do cristal de ni(ii)(l-treonina)2(h2o)2 em temperatura ambiente e em função da temperatura. 2020. 101 f. Dissertação( Programa de Pós-Graduação em Física/CCET) - Universidade Federal do Maranhão, São Luís, 2020. |
url |
https://tedebc.ufma.br/jspui/handle/tede/tede/3949 |
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por |
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por |
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openAccess |
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Universidade Federal do Maranhão |
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PROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA/CCET |
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UFMA |
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Brasil |
dc.publisher.department.fl_str_mv |
DEPARTAMENTO DE FÍSICA/CCET |
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Universidade Federal do Maranhão |
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