Metalcarbonyl analogues of annelated cyclooctatetraene and cyclodecapentaene derivatives with a planar core cycle: a quantum chemical study†,Physical Chemistry Chemical Physics

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Metalcarbonyl analogues of annelated cyclooctatetraene and cyclodecapentaene derivatives with a planar core cycle: a quantum chemical study†
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2018-10-22 00:00:00 , DOI: 10.1039/c8cp05444d
Tatyana N. Gribanova _{1,

2,

3,

4} , Ruslan M. Minyaev _{1,

2,

3,

4} , Vladimir I. Minkin _{1,

2,

3,

4} , Alexander I. Boldyrev _{1,

2,

3,

4,

5}

Affiliation

With the help of DFT calculations the possibility of stabilizing non-standard flat conformations of cyclooctatetraene and cyclodecapentaene by equatorially located metalcarbonyl substituents has been predicted. Structures and stabilities of a new family of metalcarbonyl Cr(CO)₅, Fe(CO)₄, Ni(CO)₃, Ti(CO)₄, and Ni(CO)₂ cyclooctatetraene and cyclodecapentaene derivatives have been studied. All cyclooctatetraene derivatives, except the Ti(CO)₄ derivative, have planar structures and are characterized by the pronounced anti-aromaticity of the core cycle. In the case of cyclodecapentaene complexes, the planar structures are formed by only Fe(CO)₄ and Ni(CO)₃ derivatives. Stabilization of non-standard planar forms is caused by both sterically enforced flattening of the core cycles and their π-interactions with metalcarbonyl moieties.

中文翻译：

带有平面核循环的环化环辛烯和环十碳烯衍生物的羰基金属类似物：量子化学研究†

借助DFT计算，已经预测了通过位于赤道的金属羰基取代基来稳定环辛酸酯和环十二碳烯的非标准平面构象的可能性。已经研究了新的金属羰基Cr（CO）₅，Fe（CO）₄，Ni（CO）₃，Ti（CO）₄和Ni（CO）₂的新家族的结构和稳定性。除Ti（CO）₄衍生物外，所有环辛酸酯衍生物都具有平面结构，并具有核心循环的显着抗芳香性。在环十碳烯烯络合物的情况下，平面结构仅由Fe（CO）₄和Ni（CO）形成_3个导数。非标准平面形式的稳定化是由核心循环的空间强迫展平及其与金属羰基部分的π相互作用引起的。

更新日期：2018-10-22

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