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A DFT and AIM analysis of the spin -spin couplings across the hydrogen bond in the 2-fluorobenzamide and related compounds

AuthorsAlkorta, Ibon ; Elguero, José ; Limbach, H. -H.; Shenderovich, I. G.; Winkler, T.
Issue Date2009
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry 47: 585- 592 (2009)
AbstractIn 1975 a large number of coupling constants were measured in 2-fluorobenzamide labeled with 15N. Some of them were assigned to couplings through intramolecular N-H- • F hydrogen bonds (HBs). These couplings change dramatically when CDCl3 is replaced by DMSO-d6. In this theoretical paper we provide density functional theory (DFT) calculations that justify the existence of a weak HB in the absence of solvent, while solvents that act as HB acceptors break down the intramolecular hydrogen bond (IMHB) of 2-fluorobenzamide. Atoms in molecules (AIM) analyses and Steiner-Limbach plots were used to analyze the structure of the compounds. © 2009 John Wiley & Sons, Ltd.
Identifiersdoi: 10.1002/mrc.2433
issn: 0749-1581
e-issn: 1097-458X
Appears in Collections:(IQM) Artículos
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