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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Binding of Butadiene Molecules Mediated by Ni Atom and Ni~+ Ion
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Binding of Butadiene Molecules Mediated by Ni Atom and Ni~+ Ion

机译：Ni原子和Ni〜+离子介导的丁二烯分子的结合

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摘要

Theoretical ab initio calculations based on density functional theory including gradient corrections have been performed to study the binding of cis- and trans-1,3-butadiene molecules mediated by Ni atom and Ni~+ ion.The geometries and dissociation energies are calculated to study the importance of Ni in the binding process.In the equilibrium geometry of Ni(butadiene) complex,the metal atom is found to position itself above the butadiene molecule and is bonded to all the carbon atoms in both the isomers of butadiene.The neutral and cationic Ni(butadiene)2 complexes prefer three-dimensional structures with the Ni atom/ion sandwiched between the two butadiene molecules.This leads to the embedding of Ni atom or Ni~+ ion between the butadiene molecules during the binding process.The ground-state geometries of these complexes are stable against dissociation into smaller complexes,with Ni~+(butadiene) complex being the most stable one among all the complexes studied.
机译：进行了基于密度泛函理论的从头算计算，包括梯度校正，以研究Ni原子和Ni〜+离子介导的顺式和反式1,3-丁二烯分子的键合。计算几何形状和解离能以进行研究在Ni（丁二烯）配合物的平衡几何结构中，发现金属原子位于丁二烯分子上方，并与丁二烯的两个异构体中的所有碳原子键合。阳离子Ni（丁二烯）2配合物更喜欢三维结构，其中Ni原子/离子夹在两个丁二烯分子之间，这导致在结合过程中Ni原子或Ni〜+离子在丁二烯分子之间嵌入。这些配合物的态几何形状对于解离成较小的配合物是稳定的，其中Ni〜（丁二烯）配合物是所有研究的配合物中最稳定的一种。

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