A molecular mechanics force field for conformational analysis of aliphatic acyclic amines

Detalhes bibliográficos
Autor(a) principal: Carvalho, L. A. E. Batista de
Data de Publicação: 1990
Outros Autores: Teixeira-Dias, J. J. C., Fausto, R.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10316/18084
https://doi.org/10.1007/BF00674129
Resumo: An improved molecular mechanics force field for conformational and vibrational studies of aliphatic acyclic amines is developed. The resulting force field reproduces molecular structures adequately and provides a good fit for energy differences between conformers and barriers to internal rotation for a large number of amines. In addition, vibrational frequencies are calculated in good agreement with available experimental data. When compared with existent force fields for amines, the present force field is considerably more simple and gives rise to calculated properties in closer agreement with experiment.
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spelling A molecular mechanics force field for conformational analysis of aliphatic acyclic aminesAn improved molecular mechanics force field for conformational and vibrational studies of aliphatic acyclic amines is developed. The resulting force field reproduces molecular structures adequately and provides a good fit for energy differences between conformers and barriers to internal rotation for a large number of amines. In addition, vibrational frequencies are calculated in good agreement with available experimental data. When compared with existent force fields for amines, the present force field is considerably more simple and gives rise to calculated properties in closer agreement with experiment.Springer1990info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/18084http://hdl.handle.net/10316/18084https://doi.org/10.1007/BF00674129engCarvalho, L. A. E. Batista deTeixeira-Dias, J. J. C.Fausto, R.info: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:RCAAP2021-07-26T11:22:02Zoai:estudogeral.uc.pt:10316/18084Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:01:47.388570Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
title A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
spellingShingle A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
Carvalho, L. A. E. Batista de
title_short A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
title_full A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
title_fullStr A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
title_full_unstemmed A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
title_sort A molecular mechanics force field for conformational analysis of aliphatic acyclic amines
author Carvalho, L. A. E. Batista de
author_facet Carvalho, L. A. E. Batista de
Teixeira-Dias, J. J. C.
Fausto, R.
author_role author
author2 Teixeira-Dias, J. J. C.
Fausto, R.
author2_role author
author
dc.contributor.author.fl_str_mv Carvalho, L. A. E. Batista de
Teixeira-Dias, J. J. C.
Fausto, R.
description An improved molecular mechanics force field for conformational and vibrational studies of aliphatic acyclic amines is developed. The resulting force field reproduces molecular structures adequately and provides a good fit for energy differences between conformers and barriers to internal rotation for a large number of amines. In addition, vibrational frequencies are calculated in good agreement with available experimental data. When compared with existent force fields for amines, the present force field is considerably more simple and gives rise to calculated properties in closer agreement with experiment.
publishDate 1990
dc.date.none.fl_str_mv 1990
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/10316/18084
http://hdl.handle.net/10316/18084
https://doi.org/10.1007/BF00674129
url http://hdl.handle.net/10316/18084
https://doi.org/10.1007/BF00674129
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.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
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
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collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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