Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study
Autor(a) principal: | |
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Data de Publicação: | 2007 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/45127 https://doi.org/10.1063/1.2787528 |
Resumo: | A conformational and vibrational analysis of cisplatin [cis-diamminedichloro-platinum(II)] (cDDP) is reported. Several theory methods (from Hartree-Fock to Moller-Plesset and density functional theory) combined with different all-electron basis sets are evaluated, in view of determining the best suited strategy for accurately representing this molecule. This choice is based on the best compromise between accuracy and computational requirements. Different scaling models of the cDDP vibrational modes were tested for obtaining the best scaling factors to be used in this type of inorganic systems. The structural parameters and vibrational results predicted by the calculations are compared with the corresponding experimental data, namely, x-ray structure, and Raman and inelastic neutron scattering spectra. Finally, a complete assignment of the cDDP vibrational spectra is presented. |
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Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case studyAntineoplastic AgentsCisplatinNeutronsScattering, RadiationSpectrum Analysis, RamanX-Ray DiffractionA conformational and vibrational analysis of cisplatin [cis-diamminedichloro-platinum(II)] (cDDP) is reported. Several theory methods (from Hartree-Fock to Moller-Plesset and density functional theory) combined with different all-electron basis sets are evaluated, in view of determining the best suited strategy for accurately representing this molecule. This choice is based on the best compromise between accuracy and computational requirements. Different scaling models of the cDDP vibrational modes were tested for obtaining the best scaling factors to be used in this type of inorganic systems. The structural parameters and vibrational results predicted by the calculations are compared with the corresponding experimental data, namely, x-ray structure, and Raman and inelastic neutron scattering spectra. Finally, a complete assignment of the cDDP vibrational spectra is presented.2007info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/45127http://hdl.handle.net/10316/45127https://doi.org/10.1063/1.2787528https://doi.org/10.1063/1.2787528engAmado, Ana M.Fiuza, Sónia M.Marques, Maria P. M.Carvalho, Luís A. E. Batista deinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2021-07-26T11:04:43ZPortal AgregadorONG |
dc.title.none.fl_str_mv |
Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study |
title |
Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study |
spellingShingle |
Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study Amado, Ana M. Antineoplastic Agents Cisplatin Neutrons Scattering, Radiation Spectrum Analysis, Raman X-Ray Diffraction |
title_short |
Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study |
title_full |
Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study |
title_fullStr |
Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study |
title_full_unstemmed |
Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study |
title_sort |
Conformational and vibrational study of platinum(II) anticancer drugs: cis-diamminedichloroplatinum (II) as a case study |
author |
Amado, Ana M. |
author_facet |
Amado, Ana M. Fiuza, Sónia M. Marques, Maria P. M. Carvalho, Luís A. E. Batista de |
author_role |
author |
author2 |
Fiuza, Sónia M. Marques, Maria P. M. Carvalho, Luís A. E. Batista de |
author2_role |
author author author |
dc.contributor.author.fl_str_mv |
Amado, Ana M. Fiuza, Sónia M. Marques, Maria P. M. Carvalho, Luís A. E. Batista de |
dc.subject.por.fl_str_mv |
Antineoplastic Agents Cisplatin Neutrons Scattering, Radiation Spectrum Analysis, Raman X-Ray Diffraction |
topic |
Antineoplastic Agents Cisplatin Neutrons Scattering, Radiation Spectrum Analysis, Raman X-Ray Diffraction |
description |
A conformational and vibrational analysis of cisplatin [cis-diamminedichloro-platinum(II)] (cDDP) is reported. Several theory methods (from Hartree-Fock to Moller-Plesset and density functional theory) combined with different all-electron basis sets are evaluated, in view of determining the best suited strategy for accurately representing this molecule. This choice is based on the best compromise between accuracy and computational requirements. Different scaling models of the cDDP vibrational modes were tested for obtaining the best scaling factors to be used in this type of inorganic systems. The structural parameters and vibrational results predicted by the calculations are compared with the corresponding experimental data, namely, x-ray structure, and Raman and inelastic neutron scattering spectra. Finally, a complete assignment of the cDDP vibrational spectra is presented. |
publishDate |
2007 |
dc.date.none.fl_str_mv |
2007 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10316/45127 http://hdl.handle.net/10316/45127 https://doi.org/10.1063/1.2787528 https://doi.org/10.1063/1.2787528 |
url |
http://hdl.handle.net/10316/45127 https://doi.org/10.1063/1.2787528 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
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repository.mail.fl_str_mv |
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_version_ |
1777302659820158976 |