Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10735
Title: Hydrogen-atom abstractions: a semi-empirical approach to reaction energetics, bond lengths and bond-orders
Authors: Pais, Alberto A. C. C. 
Arnaut, Luís G. 
Formosinho, Sebastião J. 
Issue Date: 1998
Publisher: Royal Society of Chemistry
Citation: Perkin Transactions 2. 12 (1998) 2577-2584
Abstract: We 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.
URI: http://hdl.handle.net/10316/10735
ISSN: 0300-9580
DOI: 10.1039/a807265e
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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