DFT calculations of hyperfine coupling constants of organic π radicals and comparison with empirical equations and experiment
DFT calculations of hyperfine coupling constants of organic π radicals and comparison with empirical equations and experiment
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DOI：
10.1002/mrc.4467
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发表时间：
2016-10-01
影响因子：
2
通讯作者：
Kirste, Burkhard
中科院分区：
文献类型：
--
作者：
Kirste, Burkhard
用密度泛函理论方法(UB3LYP/EPR-III)对一系列自由基和自由基离子进行了计算，以检验方法的内部一致性及其对电子顺磁共振理论概念的影响，如pi-sigma自旋极化、超共轭和苯基超共轭。在第二部分中，对7个自由基(43个超精细耦合常数)的实验数据与计算进行了比较，得到了r(2)=0.97的关联式。版权所有(C)2016 John Wiley&Sons，Ltd.
Density functional theory calculations (UB3LYP/EPR-III) for a series of radicals and radical ions were performed to check the internal consistency of the method and its implications to the theoretical concepts of electron paramagnetic resonance such as pi-sigma spin polarization, hyperconjugation and phenyl hyperconjugation. In the second part, experimental data for seven radicals (43 hyperfine coupling constants) are compared with calculations, yielding a correlation of r(2) = 0.97. Copyright (C) 2016 John Wiley & Sons, Ltd.