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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Unusual Through-Space, TS, Pathway for the Transmission of J(FHf) Coupling: 2-Fluorobenzaldehyde Study Case

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Author(s):
Favaro, Denize C. [1] ; Contreras, Ruben H. [2, 3] ; Tormena, Claudio F. [1]
Total Authors: 3
Affiliation:
[1] Univ Estadual Campinas, UNICAMP, Inst Chem, BR-13084862 Sao Paulo - Brazil
[2] Univ Buenos Aires, Dept Phys, FCEyN, Buenos Aires, DF - Argentina
[3] IFIBA CONICET, Buenos Aires, DF - Argentina
Total Affiliations: 3
Document type: Journal article
Source: Journal of Physical Chemistry A; v. 117, n. 33, p. 7939-7945, AUG 22 2013.
Web of Science Citations: 8
Abstract

The H-1 NMR spectra of the title compound in nonpolar and polar solvents and theoretical calculation of spin-spin coupling constants (SSCCs) show that (TS)J(FHf) SSCC, where TS stands for ``through-space{''}, in polar solvents is amenable to measurement only in the trans conformer. The mechanisms for transmission pathways to such unusual SSCCs are rationalized in terms of the molecular electronic structure. It is stressed that such a result calls for some caution when intending to use (TS)J(FH) as a probe to detect the spatial proximity between fluorine and hydrogen atoms. (AU)

FAPESP's process: 11/17357-3 - Relationship between molecular electronic structure, NMR parameters and conformational stability
Grantee:Claudio Francisco Tormena
Support type: Regular Research Grants