The interplay between steric repulsions and metal-metal bonding [Ru_2(mu-Cl)_3(PR_3)_6]~(z+),R=H,Me,Et,z=1,2,3:hybrid QM/MM study

Sushilla Z.Knottenbelt; John E.McGrady; Graham A.Heath

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The interplay between steric repulsions and metal-metal bonding [Ru_2(mu-Cl)_3(PR_3)_6]~(z+),R=H,Me,Et,z=1,2,3:hybrid QM/MM study

机译：空间排斥与金属-金属键之间的相互作用[Ru_2（mu-Cl）_3（PR_3）_6]〜（z +），R = H，Me，Et，z = 1,2,3：混合QM / MM研究

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The hybrid quantum/molecular mechanics methodology is used to examine the interplay between metal-metal bonding and steric effects in a series of isostructural redox-related ruthenium dimers.Potential energy surfaces for the various electronic states arising from (d~6d~6) (1 +),(d~6d~6) (2+) and (d~5d~5) (3+) configurations are explored.Somewhat counterintuitively,the bulky groups on the phosphine ligands are found to have most effect when the Ru-Ru bonding is strongest.The origin of this trend has been traced to the nature of the steric interactions,which are largely between the bridging halides and the substituents on the phosphine.As the Ru-Ru bond contracts,a concertina-like motion displaces the halides away from the trigonal axis and towards the phosphine substituents.The resulting competition between Ru-Ru bonding and steric repulsions means that varying the bulk of the phosphine provides an efficient mechanism for tuning or even completely eliminating the metal-metal bond.

机译：混合的量子/分子力学方法学用于研究一系列与等价结构有关的氧化还原相关的钌二聚体中金属-金属键合与空间效应之间的相互作用。（d〜6d〜6）（探索了1 +），（d〜6d〜6）（2+）和（d〜5d〜5）（3+）构型。有些反直觉的是，发现当Ru加入时，膦配体上的庞大基团影响最大-Ru键最强。这种趋势的起源可追溯到空间相互作用的性质，主要在桥接卤化物和膦的取代基之间。随着Ru-Ru键收缩，类似六角琴的运动发生位移。 Ru-Ru键与空间排斥之间的竞争竞争意味着改变膦的含量为调节甚至消除金属-金属键提供了有效的机制。

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《Dalton transactions: An international journal of inorganic chemistry》 |2003年第2期|共6页
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Sushilla Z.Knottenbelt; John E.McGrady; Graham A.Heath;
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机译：空间排斥与金属-金属键之间的相互作用[Ru_2（mu-Cl）_3（PR_3）_6]〜（z +），R = H，Me，Et，z = 1,2,3：混合QM / MM研究
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The interplay between steric repulsions and metal-metal bonding [Ru_2(mu-Cl)_3(PR_3)_6]~(z+),R=H,Me,Et,z=1,2,3:hybrid QM/MM study

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