Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL
Autor(a) principal: | |
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Data de Publicação: | 2007 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | por |
Título da fonte: | Química Nova (Online) |
Texto Completo: | http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000500036 |
Resumo: | EPR users often face the problem of extracting information from frequently low-resolution and complex EPR spectra. Simulation programs that provide a series of parameters, characteristic of the investigated system, have been used to achieve this goal. This work describes the general aspects of one of those programs, the NLSL program, used to fit EPR spectra applying a nonlinear least squares method. Several motion regimes of the probes are included in this computational tool, covering a broad range of spectral changes. The meanings of the different parameters and rotational diffusion models are discussed. The anisotropic case is also treated by including an orienting potential and order parameters. Some examples are presented in order to show its applicability in different systems. |
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Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSLEPR simulationsslow motion regimeNLSLEPR users often face the problem of extracting information from frequently low-resolution and complex EPR spectra. Simulation programs that provide a series of parameters, characteristic of the investigated system, have been used to achieve this goal. This work describes the general aspects of one of those programs, the NLSL program, used to fit EPR spectra applying a nonlinear least squares method. Several motion regimes of the probes are included in this computational tool, covering a broad range of spectral changes. The meanings of the different parameters and rotational diffusion models are discussed. The anisotropic case is also treated by including an orienting potential and order parameters. Some examples are presented in order to show its applicability in different systems.Sociedade Brasileira de Química2007-10-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000500036Química Nova v.30 n.5 2007reponame:Química Nova (Online)instname:Sociedade Brasileira de Química (SBQ)instacron:SBQ10.1590/S0100-40422007000500036info:eu-repo/semantics/openAccessSalmon,Carlos Ernesto GarridoSousa Neto,Diógenes deTabak,MarcelCosta Filho,Antonio José dapor2007-09-28T00:00:00Zoai:scielo:S0100-40422007000500036Revistahttps://www.scielo.br/j/qn/ONGhttps://old.scielo.br/oai/scielo-oai.phpquimicanova@sbq.org.br1678-70640100-4042opendoar:2007-09-28T00:00Química Nova (Online) - Sociedade Brasileira de Química (SBQ)false |
dc.title.none.fl_str_mv |
Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL |
title |
Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL |
spellingShingle |
Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL Salmon,Carlos Ernesto Garrido EPR simulations slow motion regime NLSL |
title_short |
Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL |
title_full |
Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL |
title_fullStr |
Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL |
title_full_unstemmed |
Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL |
title_sort |
Simulação de espectros de ressonância paramagnética eletrônica (RPE) através do programa NLSL |
author |
Salmon,Carlos Ernesto Garrido |
author_facet |
Salmon,Carlos Ernesto Garrido Sousa Neto,Diógenes de Tabak,Marcel Costa Filho,Antonio José da |
author_role |
author |
author2 |
Sousa Neto,Diógenes de Tabak,Marcel Costa Filho,Antonio José da |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Salmon,Carlos Ernesto Garrido Sousa Neto,Diógenes de Tabak,Marcel Costa Filho,Antonio José da |
dc.subject.por.fl_str_mv |
EPR simulations slow motion regime NLSL |
topic |
EPR simulations slow motion regime NLSL |
description |
EPR users often face the problem of extracting information from frequently low-resolution and complex EPR spectra. Simulation programs that provide a series of parameters, characteristic of the investigated system, have been used to achieve this goal. This work describes the general aspects of one of those programs, the NLSL program, used to fit EPR spectra applying a nonlinear least squares method. Several motion regimes of the probes are included in this computational tool, covering a broad range of spectral changes. The meanings of the different parameters and rotational diffusion models are discussed. The anisotropic case is also treated by including an orienting potential and order parameters. Some examples are presented in order to show its applicability in different systems. |
publishDate |
2007 |
dc.date.none.fl_str_mv |
2007-10-01 |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000500036 |
url |
http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422007000500036 |
dc.language.iso.fl_str_mv |
por |
language |
por |
dc.relation.none.fl_str_mv |
10.1590/S0100-40422007000500036 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
text/html |
dc.publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
publisher.none.fl_str_mv |
Sociedade Brasileira de Química |
dc.source.none.fl_str_mv |
Química Nova v.30 n.5 2007 reponame:Química Nova (Online) instname:Sociedade Brasileira de Química (SBQ) instacron:SBQ |
instname_str |
Sociedade Brasileira de Química (SBQ) |
instacron_str |
SBQ |
institution |
SBQ |
reponame_str |
Química Nova (Online) |
collection |
Química Nova (Online) |
repository.name.fl_str_mv |
Química Nova (Online) - Sociedade Brasileira de Química (SBQ) |
repository.mail.fl_str_mv |
quimicanova@sbq.org.br |
_version_ |
1750318106535788544 |