Calculated Coupling Constants 1 J(X-Y) and 1 K(X-Y), and Fundamental Relationships among the Reduced Coupling Constants for Molecules Hm X-YHn , with X, Y = 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl,Magnetic Resonance in Chemistry

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Calculated Coupling Constants 1 J(X-Y) and 1 K(X-Y), and Fundamental Relationships among the Reduced Coupling Constants for Molecules Hm X-YHn , with X, Y = 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N, 17 O, 19 F, 31 P, 33 S, and 35 Cl
Magnetic Resonance in Chemistry ( IF 1.9 ) Pub Date : 2020-04-07 , DOI: 10.1002/mrc.5026
José Elguero ₁ , Ibon Alkorta ₁ , Janet E Del Bene ₂

Affiliation

Equation‐of‐motion coupled‐cluster singles and doubles (EOM‐CCSD) calculations have been performed to determine coupling constants 1J(X–Y) for 65 molecules HmX–YHn, with X,Y ═ 1H, 7Li, 9Be, 11B, 13C, 15N, 17O, 19F, 31P, 33S, and 35Cl. The computed 1J(X–Y) values are in good agreement with available experimental data. The reduced coupling constants 1K(X–Y) have been derived from 1J(X–Y) by removing the dependence on the magnetogyric ratios of X and Y. Patterns are found for the reduced coupling constants on a 1K(X–Y) surface that are related to the positions of X and Y in the periodic table.

中文翻译：

计算的耦合常数 1 J(XY) 和 1 K(XY)，以及分子 Hm X-YHn 的简化耦合常数之间的基本关系，其中 X, Y = 1 H, 7 Li, 9 Be, 11 B, 13 C, 15 N、17 O、19 F、31 P、33 S 和 35 Cl

已经进行了运动方程耦合簇单峰和双峰 (EOM-CCSD) 计算，以确定 65 个分子 HmX-YHn 的耦合常数 1J(X-Y)，其中 X,Y = 1H, 7Li, 9Be, 11B, 13C、15N、17O、19F、31P、33S 和 35Cl。计算的 1J(X–Y) 值与可用的实验数据非常吻合。通过消除对 X 和 Y 的磁回旋比的依赖性，从 1J(X–Y) 推导出了减小的耦合常数 1K(X–Y)。在 1K(X–Y) 表面上找到了减小的耦合常数的图案与元素周期表中 X 和 Y 的位置有关。

更新日期：2020-04-07

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