Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an #alpha#-nitrogen atom on ~1J(C,C) couplings

Veronica Barone; Juan E.Peralta; Ruben H.Contreras

首页> 外文期刊>Magnetic Resonance in Chemistry: MRC >Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an #alpha#-nitrogen atom on ~1J(C,C) couplings

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Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an #alpha#-nitrogen atom on ~1J(C,C) couplings

机译：电子孤对对NMR耦合的自然J耦合（NJC）分析：第1部分。＃alpha＃-氮原子对〜1J（C，C）耦合的孤对取向效应

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The known lone pair orientation effect of an alpha#-nitrogenatom on ~1J(C,C) couplings was studied using the natural J coupling (NJC) dissection method for the Fermi contact (FC) term.

机译：使用费米接触（FC）项的自然J耦合（NJC）剖析方法研究了α＃-氮原子对〜1J（C，C）耦合的已知孤对取向效应。

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《Magnetic Resonance in Chemistry: MRC》 |2001年第10期|共7页
作者
Veronica Barone; Juan E.Peralta; Ruben H.Contreras;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;仪器分析法（物理及物理化学分析法）;
关键词
NMR; natural J couplings; indirect spin-spin couplings; lone-apir effect; bond contributions; NBO interactions;

机译：NMR;天然J偶联;间接自旋-自旋偶联;孤apir效应;键贡献;NBO相互作用;
入库时间 2022-08-18 11:28:29

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1. Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an #alpha#-nitrogen atom on ~1J(C,C) couplings [J] . Veronica Barone, Juan E.Peralta, Ruben H.Contreras Magnetic Resonance in Chemistry: MRC . 2001,第10期

机译：电子孤对对NMR耦合的自然J耦合（NJC）分析：第1部分。＃alpha＃-氮原子对〜1J（C，C）耦合的孤对取向效应
2. Density Functional Studies on the Lone Pair Effect of the Trivalent Group (V) Elements:I.Electronic Structue,Vibronic Coupling,and Chemical Criteria for the Occurrence of Lone Pair Distortions in AX_3 Molecules (A=N to Bi;X=H,and F to I) [J] . M.Atanasov, D.Reinen The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第22期

机译：三价（V）元素孤对效应的密度泛函研究：I。电子结构，振动耦合和AX_3分子中孤对畸变发生的化学判据（A = N到Bi; X = H，and F到我）
3. Theoretical analysis of interactions affecting ~1J(CH) NMR couplings in an sp~3 hybridized carbon atom. Part 1. The exo-anomeric effect in 3-methoxy-1,2,4,5-tetroxane [J] . N. M. Peruchena, R. H. Contreras Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems . 1995,第1a3期

机译：影响sp〜3杂化碳原子中〜1J（CH）NMR偶合的相互作用的理论分析。第1部分。3-甲氧基-1,2,4,5-四氧六环中的异头异构作用
4. BiSbWO_6: Band Energies Tuning of a Mixed Sb(5s)/Bi(6s) Lone-Pair-Electrons System [C] . Edan Bainglass, Aron Walsh, Muhammad N. Huda Pacific Rim Meeting on Electrochemical and Solid-State Science . 2020

机译：BISBWO_6：混合SB（5S）/ BI（6S）孤牌系统的频带能量调谐
5. Coarse to Fine: Tuning Molecular Packing to Pinpoint Triplet Pair Separation Mechanisms and the Role of Molecular Coupling [D] . Doucette, Grayson S. 2019

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6. A Non–Karplus Effect: Evidence from Phosphorus Heterocycles and DFT Calculations of the Dependence of Vicinal Phosphorus-Hydrogen NMR Coupling Constants on Lone-Pair Conformation [O] . William H. Hersh, Sherrell T. Lam, Daniel J. Moskovic, -1

机译：a暂无Karplus组效果：从邻位磷氢NmR耦合常数对孤对形态的依赖磷杂环和DFT计算证据
7. INDO Molecular Orbital Calculations of Nitrogen–Proton Spin–Spin Coupling Constants Over Two and Three Bonds. Effects of Lone-pair Orientation, of Dihedral Angles, and of Protonation [O] . R. Wasylishen, T. Schaffer 1972

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8. Ion Chemistry of Cyanides and Isocyanides. 1. The Carbon Lone Pair as Proton Acceptor: Proton Affinities of Isocyanides. Alkyl Cation Affinities of N, O, and C Lone-Pair Donors [R] . Mautner, M. M., Karpas, Z., Deakyne, C. A. 1986

机译：氰化物和异氰化物的离子化学。 1.碳孤对作为质子受体：异氰化物的质子亲和力。 N，O和C孤对子供体的烷基阳离子亲和力

Natural J coupling (NJC) analysis of the electron lone pair effect on NMR couplings: Part 1. The lone pair orientation effect of an #alpha#-nitrogen atom on ~1J(C,C) couplings

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