NS、NO、NN和ONS桥接自由基的混合DF/HF计算

Crystal Engineering Pub Date : 2003-03-01 DOI:10.1016/S1463-0184(03)00045-5

A. Zakrassov, M. Kaftory

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引用次数: 1

摘要

将6-31 G(d)基集的混合密度泛函/ hartre- fock方法(DF/HF) UB3LYP和UB1LYP应用于NS、ONS、NN和NO桥接自由基的原子自旋密度和各向异性超精细耦合常数(hfcc’s)计算。计算的hfcc值与实验值吻合较好。从分子几何形状和取代基的影响方面解释了这些结果。

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The hybrid DF/HF calculations for the NS, NO, NN and ONS bridged radicals

The hybrid density functional/Hartree-Fock methods (DF/HF) UB3LYP and UB1LYP with 6–31 G(d) basis set have been applied to the atomic spin densities and isotropic hyperfine coupling constants (hfcc’s) calculations of the NS, ONS, NN and NO bridged radicals. The calculated hfcc’s are in a good agreement with the experimental values. The results are explained in terms of the molecular geometries and the influence of the substituents.

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Crystal Engineering

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