Calcul a priori des deplacements chimiques en RMN du 19F. 1. Modele previsionnel adapte aux composes aliphatiques fluores lineaires |
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| Affiliation: | 1. Laboratoire de Physique et Chimie des Matériaux LPCM, Faculté des Sciences, Université Mouloud Mammeri, 15000 Tizi Ouzou, Algeria;2. Department of Chemistry, Faculty of Sciences, University Mohamed Bouguerra, Boumerdes, Algeria;3. Laboratoire de Physico-Chimie Théorique et de Chimie Informatique, Faculté de Chimie, USTHB, BP 32 El Alia, 16111 Bab-Ezzouar, Algiers, Algeria;4. Centre de Recherche Nucléaire de Draria (CRND), BP 43 Sebala, Draria, Algeria;5. Département du Génie de l''environnement, Ecole Nationale Polytechnique, 10 Avenue des Frères Ouadek, Hassen Badi, BP 182, 16200 El Harrach, Algiers, Algeria;6. QOPNA & LAQV-REQUIMTE, Department of Chemistry, University of Aveiro, 3810-193 Aveiro, Portugal;7. Université de Reims Champagne Ardenne, CNRS, ICMR UMR 7312, 51097 Reims, France |
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| Abstract: | A new empirical model for the a priori calculation of the chemical shifts in 19F NMR spectroscopy for fluorinated linear aliphatic compounds is described. In contrast to previous models, it takes into account the influence of distant atoms (up to 5 bonds). Comparison between measured and calculated chemical shifts in linear saturated molecules containing hydrogen and halogen atoms shows a significantly increased accuracy for the present model with regard to that described previously. Perfluorinated linear saturated carboxylic acids are also studied using the model described. |
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