Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5052
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dc.contributor.authorNunes, Sandra C. C.-
dc.contributor.authorJesus, A. J. Lopes-
dc.contributor.authorRosado, Mário Túlio S.-
dc.contributor.authorEusébio, M. Ermelinda S.-
dc.date.accessioned2008-09-01T15:03:07Z-
dc.date.available2008-09-01T15:03:07Z-
dc.date.issued2007en_US
dc.identifier.citationJournal of Molecular Structure: THEOCHEM. 806:1-3 (2007) 231-238en_US
dc.identifier.urihttp://hdl.handle.net/10316/5052-
dc.description.abstractIn the present work a conformational analysis of pindolol, a beta-blocker, is performed using several computational methods, including HF, DFT (B3LYP) and MP2. The relative electronic energies as well as the relevant dihedral angles of the significant conformer geometries are reported.en_US
dc.description.urihttp://www.sciencedirect.com/science/article/B6TGT-4MH298S-1/1/026f88aa2cf86bb29b69a8f7cf4ac876en_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.subjectPindololen_US
dc.subjectBeta-blockeren_US
dc.subjectConformational analysisen_US
dc.subjectHydrogen bondingen_US
dc.titleConformational study of isolated pindolol by HF, DFT and MP2 calculationsen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.theochem.2006.11.029-
uc.controloAutoridadeSim-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Pharmacy-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0002-3060-5719-
crisitem.author.orcid0000-0002-5953-976X-
crisitem.author.orcid0000-0001-5782-8819-
crisitem.author.orcid0000-0002-5515-7721-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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