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Theoretical study of the properties of phosphonate

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Leyssens, Tom [UCL] Peeters, Daniel [UCL]

An ab initio study of the properties of the phosphonate functional group is presented in this paper. Methods like HF, DFT, MP2(4), QCISD are used to estimate structural and energetic behaviour and obtain charge distribution. The phosphonate radical and its positive and negative ion are considered as well as neutral and negatively charged organic radicals, in order to give a comparison between these situations. By the use of different properties, the influence of the phosphonate group on organic radicals is discussed and clarified. (C) 2004 Elsevier B.V. All rights reserved.

Document type Article de périodique (Journal article) – Article de recherche
Access type Accès restreint
Publication date 2004
Language Anglais
Journal information "Journal of Molecular Structure: THEOCHEM" - Vol. 673, no. 1-3, p. 79-86 (2004)
Peer reviewed yes
Publisher Elsevier Science Bv (Amsterdam)
issn 0166-1280
e-issn 1872-7999
Publication status Publié
Affiliation UCL - SC/CHIM - Département de chimie
Keywords phosphonic radical and ions ; phosphonate substituent ; functional properties ; substituent effects
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Bibliographic reference Leyssens, Tom ; Peeters, Daniel. Theoretical study of the properties of phosphonate. In: Journal of Molecular Structure: THEOCHEM, Vol. 673, no. 1-3, p. 79-86 (2004)
Permanent URL http://hdl.handle.net/2078.1/40313