A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals

Philippe Lahorte; Frank De Proft; Freddy Callens; Paul Geerlings; Wim Mondelaers

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A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals

机译：类固醇自由基中超细偶合常数的密度泛函研究

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We present the results of density functional calculations of ~1H hyperfine coupling constants (hfcc's) in four types of model steroid radicals (R1 through R4). The calculations are performed using the B3LYP functional in combination with Pople basis sets (6-31G(d) and 6-311G(d)) and the EPR-III basis set. In radicals R1, R2, and R3 the agreement between experimental and calculated isotropic hfcc's is excellent (differences < 5%) except for two protons in radical R3 where the calculations provide evidence for reconsidering the experimental assignment. The agreement is rather poor in the case of radical R4 and is indicative either of specific geometry effects that cannot be modeled in the proposed isolated molecule approach or of a different radical identity.

机译：我们介绍了在四种类型的模型类固醇自由基（R1至R4）中〜1H超精细偶合常数（hfcc's）的密度泛函计算的结果。使用B3LYP函数结合Pople基础集（6-31G（d）和6-311G（d））和EPR-III基础集执行计算。在自由基R1，R2和R3中，实验和计算的各向同性hfcc之间的一致性非常好（差异<5％），但自由基R3中的两个质子除外，其中的质子为重新考虑实验分配提供了证据。在基团R 4的情况下，该一致性相当差，并且指示了不能在建议的分离分子方法中建模的特定几何效应或不同的基团同一性。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第50期|共6页
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Philippe Lahorte; Frank De Proft; Freddy Callens; Paul Geerlings; Wim Mondelaers;
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中图分类物理化学（理论化学）、化学物理学;
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1. A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals [J] . Philippe Lahorte, Frank De Proft, Freddy Callens, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第50期

机译：类固醇自由基中超细偶合常数的密度泛函研究
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A Density Functional Study of Hyperfine Coupling Constants in Steroid Radicals

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