Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study
Stabilization of non-standard conformations of the annulene rings in cyclobutadiene-framed [n]annulenes (n = 8, 10, 12, 14) and their beryllium sandwich-like complexes: a quantum chemical study
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环丁二烯骨架 [n] 轮烯 (n = 8, 10, 12, 14) 及其铍夹心复合物中轮烯环非标准构象的稳定化：量子化学研究
DOI：
10.1007/s11224-016-0748-3
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发表时间：
2016
影响因子：
1.7
通讯作者：
V. Minkin
中科院分区：
文献类型：
--
作者：
T. Gribanova;R. M. Minyaev;V. Minkin
用密度泛函理论B3LYP/6-311+G(3df，2p)和M062X/6-311+G(3df，2p)方法研究了一系列环丁二烯功能化的[n]环烯(n=8，10，12，14)多环衍生物的结构.N=8和10的化合物具有平面构象，n=12的化合物有14个马鞍形的中心环构象。通过环丁二烯碎片的C=C键与铍原子的π络合，可以实现中心为12元和14元共轭环的非标准平面型碳氢化合物的稳定化，从而得到围绕配体周长环形排列的具有铍中心的夹心状配合物。
The structures of a series of polycyclic derivatives of [n]annulenes (n = 8, 10, 12, 14) functionalized with peripheral cyclobutadiene rings were studied using the DFT B3LYP/6-311+G(3df,2p) and M062X/6-311+G(3df,2p) methods. The compounds with n = 8 and 10 have the planar and those with n = 12, 14 saddle-shaped conformations of the central rings. Stabilization of non-standard planar forms of the hydrocarbons with central 12- and 14-membered conjugated rings may be achieved through π-complexation of C=C bonds of the cyclobutadiene fragments with beryllium atoms to afford the sandwich-like complexes with circular arrangement of beryllium centers around the perimeter of a ligand.
影响因子：
2
作者：
Fonari, Alexandr;Roeder, Jens C.;Vollhardt, K. Peter C.
通讯作者：
Vollhardt, K. Peter C.
影响因子：
15
作者：
Wheeler, Steven E.;Houk, Kendall N.;Schleyer, Paul V. R.;Allen, Wesley D.
通讯作者：
Allen, Wesley D.
环丁烯环对平面环辛四烯双键的导向能力。
影响因子：
15
作者：
Baldridge,KimK;Siegel,JayS
通讯作者：
Siegel,JayS