Catalytic Abilities of [(C6F5)(2)BR] (R=NC4H4 and NC4H8) Deduced from Experimental and Theoretical Charge-Density Investigations

Flierler U; Leusser D; Ott H; Kehr G; Erker G; Grimme S; Stalke D

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Catalytic Abilities of [(C6F5)(2)BR] (R=NC4H4 and NC4H8) Deduced from Experimental and Theoretical Charge-Density Investigations

机译：从实验和理论电荷密度研究推导的[（C6F5）（2）BR]（R = NC4H4和NC4H8）的催化能力

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The electronic structures of the compounds bis(pentafluorophenyl)(N-pyrrolyl)borane (1) and bis(pentafluorophenyl)(N-pyrrolidinyl)borane (2) were investigated by low-temperature high-resolution X-ray diffraction experiments and subsequent multipole refinements. Additionally, DFT calculations were performed. The topological analyses of the electron-density distributions obtained from experiments and from quantum-chemical calculations are described and discussed. In this paper reasons for the different reactivities of the compounds are provided.

机译：通过低温高分辨率X射线衍射实验及随后的多极子研究了双（五氟苯基）（N-吡咯基）硼烷（1）和双（五氟苯基）（N-吡咯烷基）硼烷（2）的电子结构。完善。此外，进行了DFT计算。描述和讨论了通过实验和量子化学计算获得的电子密度分布的拓扑分析。在本文中，提供了化合物不同反应性的原因。

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《Chemistry: A European journal》 |2009年第18期|共7页
作者
Flierler U; Leusser D; Ott H; Kehr G; Erker G; Grimme S; Stalke D;
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正文语种 eng
中图分类应用化学;
关键词
boron; density functional calculations; electron density; electronic structure; Lewis acids; nitrogen;

机译：硼密度泛函计算电子密度电子结构路易斯酸氮;

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1. Catalytic Abilities of [(C6F5)(2)BR] (R=NC4H4 and NC4H8) Deduced from Experimental and Theoretical Charge-Density Investigations [J] . Flierler U, Leusser D, Ott H, Chemistry: A European journal . 2009,第18期

机译：从实验和理论电荷密度研究推导的[（C6F5）（2）BR]（R = NC4H4和NC4H8）的催化能力
2. Intermolecular interactions, charge-density distribution and the electrostatic properties of pyrazinamide anti-TB drug molecule: an experimental and theoretical charge-density study [J] . Gnanasekaran Rajalakshmi, Venkatesha R. Hathwar, Poomani Kumaradhas Acta Crystallographica, Section B. Structural Science . 2014,第3期

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3. The Lewis superacid Al[N(C6F5)2]3 and its higher homolog Ga[N(C6F5)2]3 – structural features, theoretical investigation and reactions of a metal amide with higher fluoride ion affinity than SbF5 [J] . J. F. K?gel, D. A. Sorokin, A. Khvorost, Chemical science . 2017,第1期

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6. The Lewis superacid AlN(C6F5)23 and its higher homolog GaN(C6F5)23 – structural features theoretical investigation and reactions of a metal amide with higher fluoride ion affinity than SbF5 [O] . J. F. Kögel, D. A. Sorokin, A. Khvorost, 2018

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8. Theoretical and Experimental Investigation of the Feasibility of the Intermittent Ram-Jet Engine. Part 1. Theoretical Investigation. Part 2. Experimental Investigation [R] . Kahane, A., Marino, A. A., Messinger, C. W., 1951

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Catalytic Abilities of [(C6F5)(2)BR] (R=NC4H4 and NC4H8) Deduced from Experimental and Theoretical Charge-Density Investigations

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