Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/10735
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dc.contributor.authorPais, Alberto A. C. C.-
dc.contributor.authorArnaut, Luís G.-
dc.contributor.authorFormosinho, Sebastião J.-
dc.date.accessioned2009-07-20T10:01:24Z-
dc.date.available2009-07-20T10:01:24Z-
dc.date.issued1998-
dc.identifier.citationPerkin Transactions 2. 12 (1998) 2577-2584en_US
dc.identifier.issn0300-9580-
dc.identifier.urihttps://hdl.handle.net/10316/10735-
dc.description.abstractWe propose the use of the Intersecting-State Model (ISM) to estimate activation barriers and reactive bond distances for reactions involving the transfer of hydrogen atoms. The method is used in a variety of systems with transition states of the (H)C–H–C(H), N–H–C(H), O–H–C(H), S–H–C(H), Si–H–C, Si–H–Si, Sn–H–C and Ge–H–C types. Hydrogen abstractions by halogen atoms are also investigated. Results are compared with available experimental, semi-empirical or ab initio data. Other transition state types (such as O–H–O) which cannot be properly rationalized in the light of an elementary bond-breaking/bond-forming process are also analyzed.en_US
dc.description.sponsorshipJunta Nacional de Investigação Científica; PRAXIS/2/2.1/QUI/390/94.en_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.rightsopenAccesseng
dc.titleHydrogen-atom abstractions: a semi-empirical approach to reaction energetics, bond lengths and bond-ordersen_US
dc.typearticleen_US
dc.identifier.doi10.1039/a807265e-
uc.controloAutoridadeSim-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextCom Texto completo-
item.openairetypearticle-
item.cerifentitytypePublications-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
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.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0002-6725-6460-
crisitem.author.orcid0000-0002-3223-4819-
crisitem.author.orcid0000-0001-6607-0026-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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