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

Autor(es)

Favaro, Denize C. ^[1] ; Contreras, Ruben H. ^{[2, 3]} ; Tormena, Claudio F. ^[1]

Afiliação do(s) autor(es)

^[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

• Tipo de documento: Artigo Científico
• Fonte: Journal of Physical Chemistry A; v. 117, n. 33, p. 7939-7945, AUG 22 2013.
• Citações Web of Science: 8

Resumo

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)

• Processo FAPESP: 11/17357-3 - Estrutura eletrônica molecular e sua relação com os parâmetros de RMN e a estabilidade conformacional
• Beneficiário: Claudio Francisco Tormena
• Modalidade de apoio: Auxílio à Pesquisa - Regular