NMR chemical shielding and spin-spin coupling constants across hydrogen bonds in uracil-a-hydroxy-N-nitrosamine complexes

Hossein Roohi; Roghayeh Nokhostin

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NMR chemical shielding and spin-spin coupling constants across hydrogen bonds in uracil-a-hydroxy-N-nitrosamine complexes

机译：尿嘧啶-α-羟基-N-亚硝胺络合物中氢键的NMR化学屏蔽和自旋-自旋偶联常数

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摘要

One- and two bond spin-spin coupling constants, ~1J, ~(1h)J, and ~(2h)J across X-H_O hydrogen bonds and shielding constants of bridging hydrogens have been computed for complexes formed from interaction between the a-hydroxy-N-nitrosamine (NP) and four preferential binding sites of the uracil (U) at B3LYP/6-311++G(2d,2p)// MP2/6-311++G(2d,2p) level of theory. All complexes are stabilized by two H_U_O_(NP) and H_(NP)_O_U hydrogen bonds. Very good correlations were found between NMR spin- spin coupling constant as well as isotropic shielding constant and the binding energy, H-bond distance, red-shift of vibration frequency, charge transfer energy, and electron density at H-bond critical point.

机译：X-H_O氢键上的一键和两个键自旋自旋耦合常数〜1J，〜（1h）J和〜（2h）J和桥连氢的屏蔽常数已针对由a-羟基-N-亚硝胺（NP）和尿嘧啶（U）的四个优先结合位点在B3LYP / 6-311 ++ G（2d，2p）// MP2 / 6-311 ++ G（2d，2p）水平理论。所有配合物均通过两个H_U_O_（NP）和H_（NP）_O_U氢键稳定。在NMR自旋-自旋耦合常数以及各向同性屏蔽常数与键合能，H键距离，振动频率的红移，电荷转移能和H键临界点的电子密度之间发现了很好的相关性。

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《Structural Chemistry》 |2014年第2期|共11页
作者
Hossein Roohi; Roghayeh Nokhostin;
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正文语种 eng
中图分类结构化学;
关键词
Hydrogen bonding; NMR spin-spin coupling constant; NMR shielding constant; a-Hydroxy-N-nitrosamine; Uracil;

机译：氢键;NMR自旋偶联常数;NMR屏蔽常数;α-羟基-N-亚硝胺;尿嘧啶;

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1. NMR chemical shielding and spin-spin coupling constants across hydrogen bonds in uracil-a-hydroxy-N-nitrosamine complexes [J] . Hossein Roohi, Roghayeh Nokhostin Structural Chemistry . 2014,第2期

机译：尿嘧啶-α-羟基-N-亚硝胺络合物中氢键的NMR化学屏蔽和自旋-自旋偶联常数
2. Investigation of the NMR Spin-Spin Coupling Constants across the Hydrogen Bonds in Ubiquitin: The Nature of the Hydrogen Bond as Reflected by the Coupling Mechanism [J] . Tell Tuttle, Elfi Kraka, Anan Wu, Journal of the American Chemical Society . 2004,第16期

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3. Characterizing Hydrogen Bonding in Uracil-Nitrosamine Complexes through One- and Two-Bond Spin-Spin Coupling Constants across Hydrogen Bonds [J] . Roohi Hossein, Anjomshoa Elham Bulletin of the Chemical Society of Japan . 2011,第7期

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7. Characterizing hydrogen bonding and proton transfer in 2:1 FH:NH 3 and FH:collidine complexes through one- and two-bond spin-spin coupling constants across hydrogen bonds [O] . Del Bene Janet E., Elguero José 2013

机译：通过氢键之间的一键和二键自旋-自旋偶合常数表征2：1 FH：NH 3和FH：collidine配合物中的氢键和质子转移
8. Bonding in 1,3-Cyclodisiloxanes: 29Si NMR Coupling Constants in Disilenes and 1,3-Cyclodisiloxanes [R] . Yokelson, H. B., Millevolte, A. J., Adams, B. R., 1987

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NMR chemical shielding and spin-spin coupling constants across hydrogen bonds in uracil-a-hydroxy-N-nitrosamine complexes

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