Investigation of the trans influence in transition-metal nitride complexes
作者： Paul D. Lyne , D. Michael P. Mingos
DOI: 10.1039/DT9950001635
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摘要: Approximate density functional theory calculations have been used to investigate the trans influence in five- and six-co-ordinate transition-metal nitride complexes. The geometries of [OsNX4]–(X = Cl, Me or SMe) [OsNCl5]2– were optimized C4v point group. agreement between calculated experimental geometric parameters is very good. By employing transition-state method relative effects steric electronic factors on these complexes was quantitatively assessed. It found that stabilization greater than for origin identified. diverse reactivities [OsNX4]– may be rationalized by a comparison frontier orbitals analogous nitrosyl complex [Ru(NO)Cl5]2– does not exhibit chloride This has accounted considering structure this complex.
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