~(15)N Shieldig of the Nitrosyl Ligand in Co(NO)(TPP)

Amgel C. de Dios; Jennifer L. Roach

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~(15)N Shieldig of the Nitrosyl Ligand in Co(NO)(TPP)

机译：〜（15）N亚硝基配体在Co（NO）（TPP）中的Shieldig

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Using the density functional theory-individual gauge for localized orbitals (DFT-IGLO) method, the ~N shielding for a nitrosyl ligand bound to a cobalt in a tetraphenyporphyrin (TPP) complex is studied. The effects of changing the Co-N-O bond angle, N-O and Co-N bond lengths, and the displacement of th cobalt atom from the porphinato core on the nitrosyl ~(15)N shielding tensor have been investigated. Results indicate a great sensitivity of the nitrosyl ~(15)NH shielding to local geometry, Using an experimental geometry, qualitative agreement between calculated an observed values is achieved. The presence of a swinging motion of the nitrosyl ligand is also discussed.

机译：使用密度泛函理论-局部轨道专用量规（DFT-IGLO），研究了四苯并卟啉（TPP）配合物中结合至钴的亚硝酰基配体的〜N屏蔽。研究了改变Co-N-O键角，N-O和Co-N键长以及亚钴基〜（15）N屏蔽张量上钴原子从卟啉核的位移的影响。结果表明，亚硝酰基〜（15）NH屏蔽对局部几何结构具有很高的敏感性。使用实验几何结构，可以实现计算值与观察值之间的定性一致性。还讨论了亚硝酰基配体的摆动运动的存在。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第16期|共4页
作者
Amgel C. de Dios; Jennifer L. Roach;
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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. ~(15)N Shieldig of the Nitrosyl Ligand in Co(NO)(TPP) [J] . Amgel C. de Dios, Jennifer L. Roach The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第16期

机译：〜（15）N亚硝基配体在Co（NO）（TPP）中的Shieldig
2. MOLECULAR STRUCTURES OF GE(TPP)(OAC)(2) AND IN(TPP)(OAC) AND THEIR IMPLICATIONS - CORRELATIONS BETWEEN THE C-13 NMR CHEMICAL SHIFT OF THE ACETATO LIGAND AND DIFFERENT TYPES OF CARBOXYLATE COORDINATION IN M(POR)(OAC)(N) (POR=TPP (5,10,15,20-TETRAPHENY [J] . Lin SWJA., Tung JY., Chen JHR., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1997,第18期

机译：GE（TPP）（OAC）（2）和IN（TPP）（OAC）的分子结构及其含义-乙酰基配体的C-13 NMR化学位移与M（POR）（）中羧酸盐配位的不同类型的关系OAC）（N）（POR = TPP（5,10,15,20-四氟）
3. Metal complexes of 21-(4-tert-butyl-benzenesulfonamido)-5,10,15, 20-tetraphenyl-porphyrin: Ga(N-p-(NSO2C6H4Bu)-Bu-t-tpp)(OH), Tl(N-p-(NSO2C6H4Bu)-Bu-t-tpp)(O2CCF3) and Zn(N-p-(NSO2C6H4Bu)-Bu-t-tpp) [tpp=5,10,15,20-tetraphenylporphyrinate] [J] . Shil WZ, Cho KY, Cheng CW, Polyhedron: The International Journal for Inorganic and Organometallic Chemistry . 2006,第8期

机译：21-（4-叔丁基-苯磺酰胺基）-5,10,15，20-四苯基卟啉的金属配合物：Ga（Np-（NSO2C6H4Bu）-Bu-t-tpp）（OH），Tl（Np-（ NSO2C6H4Bu）-Bu-t-tpp）（O2CCF3）和Zn（Np-（NSO2C6H4Bu）-Bu-t-tpp）[tpp = 5,10,15,20-四苯基卟啉]
4. Effect of Ligands on the Dispersion of Ni Nanoparticles in Ni/SBA-15 Hydrogenation Catalysts [C] . Ortega Dominguez R. A., Penaloza Orta C., Puente Lee I., International Materials Research Congress . 2013

机译：配体对Ni / SBA-15氢化催化剂中Ni纳米颗粒分散的影响
5. The influence of ligand parameters on the photolability of nitric oxide from designed iron, manganese, and ruthenium nitrosyls under visible light. [D] . Fry, Nicole Lynn. 2012

机译：配体参数对设计的铁，锰和钌亚硝酰基在可见光下对一氧化氮的光化能力的影响。
6. Over or under: Hydride attack at the metal versus the coordinated nitrosyl ligand in ferric nitrosyl porphyrins [O] . E. G. Abucayon, R. L. Khade, D. R. Powell, -1

机译：上或下：氢化物对金属的攻击与亚硝酸铁卟啉中配位的亚硝酰基配体的竞争
7. Photochemical Nitric Oxide Precursors: Synthesis, Photochemistry, and Ligand Substitution Kinetics of Ruthenium Salen Nitrosyl and Ruthenium Salophen Nitrosyl Complexes [O] . Works, Carmen, Jocher, Christopher J., Bart, Gwen D., 2002

机译：光化学一氧化氮前体：钌Salen亚硝酰基和钌Salophen亚硝酰基配合物的合成，光化学和配体取代动力学

~(15)N Shieldig of the Nitrosyl Ligand in Co(NO)(TPP)

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