Insights into the Cascade Reaction of CO and Heteroallenes Mediated by Dinitrogen Hafnocene Complexes: The Indirect Effect of Nitride's Nucleophilicity

Kefalidis Christos E.; Maron Laurent

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Insights into the Cascade Reaction of CO and Heteroallenes Mediated by Dinitrogen Hafnocene Complexes: The Indirect Effect of Nitride's Nucleophilicity

机译：由二氮Di茂金属配合物介导的CO和杂丙二烯级联反应的见解：氮化物的亲核性的间接影响

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A DFT mechanistic exploration of the reactivity of the dinitrogen hafnocene complex, [{((5)-C5H2-1,2,4-Me-3)(2)Hf}(2)((2)-N-2)], towards mixtures of CO/CO2 and CO/OCNtBu is reported. The crucial role of the nitride intermediate is highlighted, as well as the importance of the bridging mode of the cyanate ligand between the two Hf metal atoms throughout the process. Interestingly, the CO2 addition to the nitride intermediate occurs through an outer-sphere transition state, whereas the addition of the heteroallene is governed by the steric congestion imposed by cyclopentadienyl ligands.

机译：DFT机制研究双氮ha茂化合物[[（（5）-C5H2-1,2,4-Me-3）（2）Hf}（2）（（2）-N-2）的反应性据报道，对于CO / CO2和CO / OCNtBu的混合物。突出了氮化物中间体的关键作用，以及整个过程中两个Hf金属原子之间的氰酸酯配体桥接模式的重要性。有趣的是，向氮化物中间体中的CO2加成是通过外球过渡态发生的，而杂戊烯的加成则受环戊二烯基配体所引起的空间拥挤的支配。

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《Chemistry: A European journal》 |2016年第14期|共5页
作者
Kefalidis Christos E.; Maron Laurent;
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正文语种 eng
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carbon dioxide; density functional calculations; hafnium; nitrides; reaction mechanisms;

机译：二氧化碳密度泛函计算nium氮化物反应机理;

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1. Insights into the Cascade Reaction of CO and Heteroallenes Mediated by Dinitrogen Hafnocene Complexes: The Indirect Effect of Nitride's Nucleophilicity [J] . Kefalidis Christos E., Maron Laurent Chemistry: A European journal . 2016,第14期

机译：由二氮Di茂金属配合物介导的CO和杂丙二烯级联反应的见解：氮化物的亲核性的间接影响
2. Reactions of a Niobium Nitride Complex Prepared from Dinitrogen: Synthesis of Imide and Ureate Complexes and Ammonia Formation [J] . Fumio Akagi, Shoui Suzuki, Yutaka Ishida, European journal of inorganic chemistry . 2013,第22a23期

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3. Reactions of Laser Ablated Rhodium Atoms with Nitrogen Atoms and Molecules. Infrared Spectra and Density Functional Calculations on Rhodium Nitrides and Dinitrogen Complexes [J] . Angelo Citra, Lester Andrews The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第18期

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7. Reactions of a Niobium Nitride Complex Prepared from Dinitrogen: Synthesis of Imide and Ureate Complexes and Ammonia Formation (Eur. J. Inorg. Chem. 22-23/2013) [O] . Fumio Akagi, Shoui Suzuki, Yutaka Ishida, 2013

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Insights into the Cascade Reaction of CO and Heteroallenes Mediated by Dinitrogen Hafnocene Complexes: The Indirect Effect of Nitride's Nucleophilicity

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