Secondary hydrogen isotope effects on the structure and stability of cationπ complexes (cation = Li~+, Na~+, K~+ and π = acetylene, ethylene, benzene)

Moreno D.V.; Gonzàlez S.A.; Reyes A.

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Secondary hydrogen isotope effects on the structure and stability of cationπ complexes (cation = Li~+, Na~+, K~+ and π = acetylene, ethylene, benzene)

机译：次级氢同位素对阳离子π配合物的结构和稳定性的影响（阳离子= Li〜+，Na〜+，K〜+和π=乙炔，乙烯，苯）

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Secondary hydrogen isotope effects on the geometries, electronic wave functions and binding energies of cationπ complexes (cation = Li~+, Na~+, K~+ and π = acetylene, ethylene, benzene) are investigated with NEO/HF and NEO/MP2 methods. These methods determine both electronic and nuclear wave functions simultaneously. Our results show that an increase of the hydrogen nuclear mass leads to the elongation of the cationπ bond distance and the decrease in its binding energy. An explanation to this behavior is given in terms of the changes in the π-molecule electronic structure and electrostatic potential induced by isotopic substitutions.

机译：使用NEO / HF和NEO / MP2研究了次级氢同位素对阳离子π配合物（阳离子= Li〜+，Na〜+，K〜+和π=乙炔，乙烯，苯）的几何形状，电子波函数和结合能的影响方法。这些方法同时确定电子和核波功能。我们的结果表明，氢核质量的增加导致阳离子π键距离的延长和其结合能的降低。根据π分子电子结构的变化和同位素取代引起的静电势，对此行为进行了解释。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第34期|共6页
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Moreno D.V.; Gonzàlez S.A.; Reyes A.;
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1. Secondary hydrogen isotope effects on the structure and stability of cationπ complexes (cation = Li~+, Na~+, K~+ and π = acetylene, ethylene, benzene) [J] . Moreno D.V., Gonzàlez S.A., Reyes A. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第34期

机译：次级氢同位素对阳离子π配合物的结构和稳定性的影响（阳离子= Li〜+，Na〜+，K〜+和π=乙炔，乙烯，苯）
2. Effects of Zeolite Structures, Exchanged Cations, and Bimetallic Formulations on the Selective Hydrogenation of Acetylene Over Zeolite-Supported Catalysts [J] . Wei Huang, Ai Li, Raul F. Lobo, Catalysis Letters . 2009,第3a4期

机译：沸石结构，交换阳离子和双金属配方对沸石负载型催化剂上乙炔选择性加氢的影响
3. An insight into C-sp-H center dot center dot center dot pi hydrogen bonds and stability of complexes formed by acetylene and its substituted derivatives with benzene and borazine [J] . Pham Ngoc Khanh, Vu Thi Ngan, Nguyen Thi Hong Man, RSC Advances . 2016,第108期

机译：C-sp-H中心点中心点中心点pi氢键和乙炔及其取代衍生物与苯和硼嗪形成的配合物的稳定性的认识
4. Pd-Ag/SiO2 bimetallic catalysts prepared by galvanic displacement for selective hydrogenation of acetylene in excess ethylene [C] . Yunya Zhang, Weijian Diao, Christopher T. Williams AIChE Annual Meeting . 2015

机译：通过电磁位移制备的Pd-Ag / SiO2双金属催化剂，用于在过量乙烯中选择性氢化乙炔
5. Promotion effects of nonthermal argon plasma treatment and ionic liquids on silica-supported palladium catalysts for the selective hydrogenation of acetylene to ethylene [D] . Jang, Kristine 2013

机译：非热氩等离子体处理和离子液体对二氧化硅负载钯催化剂上乙炔选择性加氢为乙烯的促进作用
6. Investigating Inner Sphere Reorganization via Secondary Kinetic Isotope Effects in the C–H Cleavage Reaction Catalyzed by Soybean Lipoxygenase: Tunneling in the Substrate Backbone as well as the Transferred Hydrogen [O] . Matthew P. Meyer, Judith P. Klinman -1

机译：通过大豆脂脂氧基酶的C-H切割反应中的次要动力学同位素效应来研究内部球体重组：在基板骨架中的隧穿以及转移的氢气
7. The First Ru(h3-PCP) Complexes of the Electron-Rich Pincer Ligand 1, 3-Bis((dicyclohexylphosphino)methyl)benzene: Structure and Mechanism in Transfer Hydrogenation Catalysis [O] . -1

机译：第一ru（H3-PCP）复合物的富含电子钳子配体1,3-双（（二环己基膦基）甲基）苯：转移氢化催化的结构和机制
8. Formation of Tetra-and Tri-nuclear Nickel Acetylene Complexes; Crystal and Molecular Structures of Tris-u3-(n-2-Hexafluorobut-2yne)-Tetrakis-(Carbonylnickel) and Orobut-2yne)-Tetrakis-(Carbonylnickel) and t-2-Yne)-Tetrakis-(Carbonylnickel) and Trakis-(Carbonylnickel) and El) and Tricarbonyl-u3-(n-Cyclo-Octatetraene)-u3-(n-2-Hexafluorobut-2-Yne)- Triangulo-Trinickel with Evidence for a Nickel-Stabilised Cyclo-Octatetraenyl Dication. [R] . Davidson, J. L., Green, M., Stone, F. G. A., 1978

机译：四核和三核镍乙炔配合物的形成; Tris-u3-（n-2-六氟丁-2-炔）-Tetrakis-（羰基镍）和Orobut-2yne）-Tetrakis-（羰基镍）和t-2-Yne）-Tetrakis-（羰基镍）和Trakis的晶体和分子结构 - （羰基镍）和E1）和三羰基-u3-（n-环 - 辛二烯）-u3-（n-2-六氟丁-2-炔） - 三羰基 - 三萜，具有镍稳定的环辛烯基四烯基二价的证据。

Secondary hydrogen isotope effects on the structure and stability of cationπ complexes (cation = Li~+, Na~+, K~+ and π = acetylene, ethylene, benzene)

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