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American Chemical Society, The Journal of Physical Chemistry A, 33(117), p. 7939-7945, 2013

DOI: 10.1021/jp402618c

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Unusual Through-Space, TS, Pathway for the Transmission of JFHf Coupling: 2-Fluorobenzaldehyde Study Case

Journal article published in 2013 by Denize C. Favaro ORCID, Rubén H. Contreras, Cláudio F. Tormena
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

The 1H NMR spectra of the title compound in non polar and polar solvents and theoretical calculation of Spin-Spin Coupling Constants (SSCC) show that TSJFHf 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 SSCC are rationalized in terms of its molecular electronic structure. It is stressed that such result calls for some caution when intending to use TSJFH as a probe to detect spatial proximity between fluorine and hydrogen atoms.