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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >What Factors Influence the Metal?Proton Spin?Spin Coupling Constants in Mercury- and Cadmium-Substutited Rubredoxin?
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What Factors Influence the Metal?Proton Spin?Spin Coupling Constants in Mercury- and Cadmium-Substutited Rubredoxin?

机译：哪些因素影响金属，质子自旋，汞和镉取代的氧化还原酶中的自旋耦合常数？

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摘要

The indirect metal?proton spin?spin coupling constants between protons in cysteine groups and the mercury or cadmium nucleus have been calculated for a small model of Me?rubredoxin complex (Me = Cd, Hg) by means of density functional theory with zeroth-order regular approximation Hamiltonian (DFT-ZORA). The calculated spin?spin coupling constants, in spite of the moderate size of the model system, are in good agreement with the values measured in NMR experiment, which are in the 0.29? 0.56 Hz range for the Cd complex and in the 0.57?2.20 Hz range for the Hg complex. The robustness of the chosen method has been verified by calculations with a number of different exchange-correlation functionals and basis sets. Additionally, it has been shown that the short- and long-distance metal?proton coupling constants are affected mainly by the values of the metal?proton distance and the H?N?C?C dihedral angle.
机译：半胱氨酸组质子与汞或镉核之间的间接金属质子自旋自旋耦合常数已通过零泛函的密度泛函理论计算了Merubredoxin复合物的一个小模型（Me = Cd，Hg）。正则近似哈密顿量（DFT-ZORA）。尽管模型系统尺寸适中，但计算出的自旋-自旋偶合常数仍与NMR实验测得的值（0.29？s）相吻合。 Cd络合物的范围为0.56 Hz，Hg络合物的范围为0.57？2.20 Hz。所选方法的鲁棒性已通过使用多种不同的交换相关函数和基集的计算得到验证。另外，已经表明，短距离和长距离的金属-质子耦合常数主要受金属-质子距离和H 2 N 2 C 2 C二面角的值影响。

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