A theoretical and experimental study of the interaction of C6F6 with electron donors
A theoretical and experimental study of the interaction of C6F6 with electron donors
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DOI：
10.1023/a:1012276824422
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发表时间：
2001-12-01
影响因子：
1.7
通讯作者：
Elguero, J
中科院分区：
文献类型：
--
作者：
Alkorta, I;Rozas, I;Elguero, J
本文从理论上研究了氮原子绝对屏蔽与六氟苯C_6F_6相互作用时产生的一系列电子给体的NMR效应。在B3 LYP/6-311++G** 水平上对配合物进行了优化，并用GIAO方法计算了配合物的NMR屏蔽。所获得的结果允许设计实验（C6 F6. . . NCCH 3复合物），这与理论计算是兼容的。
The NMR effects produced on the nitrogen absolute shieldings is a series of electron donors when they interact with hexafluorobenzene, C6F6, have been theoretically studied. The complexes have been optimized at the B3LYP/6-311++G** level and the NMR shieldings have been calculated using the GIAO method. The results obtained have allowed devising an experiment (C6F6. . . NCCH3 complex) that is compatible with the theoretical calculations.