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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Stereoelectronic interactions and the one-bond C-F coupling constant in sevoflurane
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Stereoelectronic interactions and the one-bond C-F coupling constant in sevoflurane

机译：七氟醚中的立体电子相互作用和单键C-F耦合常数

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摘要

The conformational preference of the widely utilized anesthetic fluoromethyl-1,1,1,3,3,3-hexafluoro-2-propyl ether (sevoflurane) has been investigated computationally and by NMR spectroscopy. Three conformational minima were located at the B3LYP/aug-cc-pVDZ level, but one is significantly more stable (by ca. 4 kcal/mol) than the other two. This is the case both for gas phase calculations and for solution NMR data. Although the main conformer is stabilized by electron delocalization (n _O → σ* _(C-F)), this type of hyperconjugation was not found to be the main driver for the conformer stabilization in the gas phase and, consequently, for the apparent anomeric effect in sevoflurane. Instead, more classical steric and electrostatic interactions appear to be responsible for the conformational energies. Also the ~(1J) CF coupling constants do not appear to be dominated by hyperconjugation; again, dipolar interactions are invoked instead.
机译：已经通过计算和NMR光谱研究了广泛使用的麻醉剂氟甲基-1,1,1,3,3,3-六氟-2-丙基醚（七氟醚）的构象偏好。三个构象最小值位于B3LYP / aug-cc-pVDZ水平，但一个构象比其他两个构象稳定得多（约4 kcal / mol）。气相计算和溶液NMR数据均是如此。尽管主要构象异构体通过电子离域作用得以稳定（n _O→σ* _（CF）），但并未发现这种超共轭作用是气相中构象异构体稳定的主要驱动力，因此，它不是明显的异头作用。在七氟醚中。取而代之的是，更经典的空间和静电相互作用似乎是构象能量的原因。同样，〜（1J）CF耦合常数似乎不被超共轭所支配。同样，调用偶极相互作用。

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