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

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• 作者：Denize C. Favaro ; Rub茅n H. Contreras ; Cl谩udio F. Tormena
• 刊名：The Journal of Physical Chemistry A
• 出版年：2013
• 出版时间：August 22, 2013
• 年：2013
• 卷：117
• 期：33
• 页码：7939-7945
• 全文大小：349K
• 年卷期：v.117,no.33(August 22, 2013)
• ISSN：1520-5215

文摘

The ¹H NMR spectra of the title compound in nonpolar and polar solvents and theoretical calculation of spin鈥搒pin coupling constants (SSCCs) show that ^TSJ_FHf SSCC, where TS stands for 鈥渢hrough-space鈥? 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 ^TSJ_FH as a probe to detect the spatial proximity between fluorine and hydrogen atoms.