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首页> 外文期刊>Journal of chemical crystallography >The crystal and molecular structure of trans-tetracarbonylbis(triphenyl-phosphine)chromium(0) in a new unit cell: Is the trans conformer more stable than the cis?
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The crystal and molecular structure of trans-tetracarbonylbis(triphenyl-phosphine)chromium(0) in a new unit cell: Is the trans conformer more stable than the cis?

机译：在新的晶胞中反式四羰基双（三苯基膦）铬（0）的晶体和分子结构：反式构象比顺式更稳定吗？

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摘要

The crystal and molecular structure of trans-Cr(CO)(4)(PPh3)(2) has been determined by single crystal X-ray diffraction. The structure differs from one previously reported, packing in a different unit cell with no molecular center of symmetry. This asymmetry, coupled with the non-coplanarity of the four equatorial carbonyl ligands indicates that the structure is dominated by steric interactions. In spite of this, density functional calculations on cis-M(CO)(4)(PPh3)(2) vs. trans-M(CO)(4)(PPh3)(2), M = Cr, Mo, and W, predict that the "gas phase" cis conformer is more stable than the trans conformer for all three metals. The complex crystallizes in the triclinic space group P(1) over bar with lattice parameters a = 10.139(5) Angstrom, b = 10.583(5) Angstrom, c = 17.911(5) Angstrom, alpha = 75.860(5)degrees, beta = 77.410(5)degrees, gamma = 65.930(5)degrees, V = 1686.3(12) Angstrom(3), Z = 2.
机译：反式Cr（CO）（4）（PPh3）（2）的晶体和分子结构已通过单晶X射线衍射确定。该结构与先前报道的结构不同，堆积在一个没有分子对称中心的不同晶胞中。这种不对称性，再加上四个赤道羰基配体的非共面性，表明该结构以空间相互作用为主。尽管如此，对顺式M（CO）（4）（PPh3）（2）与反式M（CO）（4）（PPh3）（2）的密度泛函计算，M = Cr，Mo和W ，预测对于所有三种金属，“气相”顺式构象比反式构象更稳定。配合物在晶格参数为a = 10.139（5）埃，b = 10.583（5）埃，c = 17.911（5）埃，α= 75.860（5）度，条的三边形空间群P（1）上在晶棒上结晶= 77.410（5）度，伽玛= 65.930（5）度，V = 1686.3（12）埃（3），Z = 2。

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