Substituent effect in 2-benzoylmethylenequinoline difluoroborates exhibiting through-space couplings. multinuclear magnetic resonance, X-ray diffraction, and computational study

Zakrzewska A.; Kolehmainen E.; Valkonen A.; Haapaniemi E.; Rissanen K.; Cheì?cińska L.; O?mia?owski B.

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Substituent effect in 2-benzoylmethylenequinoline difluoroborates exhibiting through-space couplings. multinuclear magnetic resonance, X-ray diffraction, and computational study

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Substituent effect in 2-benzoylmethylenequinoline difluoroborates exhibiting through-space couplings. multinuclear magnetic resonance, X-ray diffraction, and computational study

机译：2-苯甲酰基亚甲基喹啉二氟硼酸酯的取代效应表现出空间耦合。多核磁共振，X射线衍射和计算研究

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The series of nine 2-benzoylmethylenequinoline difluoroborates have been synthesized and characterized by multinuclear magnetic resonance, X-ray diffraction (XRD), and computational methods. The through-space spin-spin couplings between ~(19)F and ~1H/~(13)C nuclei have been observed in solution. The NMR chemical shifts have been correlated to the Hammett substituent constants. The crystal structures of six compounds have been solved by XRD. For two derivatives the X-ray wave function refinement was performed to evaluate the character of bonds in the NBF_2O moiety by topological and integrated bond descriptors.

机译：已经合成了九个2-苯甲酰基亚甲基喹啉二氟硼酸盐系列，并通过多核磁共振，X射线衍射（XRD）和计算方法进行了表征。在溶液中观察到〜（19）F和〜1H /〜（13）C核之间的贯穿空间自旋-自旋耦合。 NMR化学位移已与Hammett取代基常数相关。六种化合物的晶体结构已通过XRD解析。对于两个导数，通过拓扑和集成键描述符进行X射线波函数细化，以评估NBF_2O部分中的键的特性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第1期|共5页
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Zakrzewska A.; Kolehmainen E.; Valkonen A.; Haapaniemi E.; Rissanen K.; Cheì?cińska L.; O?mia?owski B.;
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机译：2-苯甲酰基亚甲基喹啉二氟硼酸酯的取代效应表现出空间耦合。多核磁共振，X射线衍射和计算研究
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Substituent effect in 2-benzoylmethylenequinoline difluoroborates exhibiting through-space couplings. multinuclear magnetic resonance, X-ray diffraction, and computational study

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