A theoretical and experimental study of the interaction of C6F6 with electron donors

被引：29

作者：

Alkorta, I ^{[1
]}

Rozas, I ^{[1
]}

Jimeno, ML ^{[1
]}

Elguero, J ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

来源：

STRUCTURAL CHEMISTRY | 2001年 / 12卷 / 06期

关键词：

ab initio GIAO calculations; nuclear magnetic shieldings; intermolecular interactions; aromaticity; NICS;

D O I：

10.1023/A:1012276824422

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：459 / 464

页数：6

共 24 条

[1] Ab initio hybrid DFT-GIAO calculations of the shielding produced by carbon-carbon bonds and aromatic rings in 1H NMR spectroscopy [J].