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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• 作者：Tatyana N. Gribanova ; Ruslan M. Minyaev ; Vladimir I. Minkin
• 刊名：Structural Chemistry
• 出版年：2016
• 出版时间：August 2016
• 年：2016
• 卷：27
• 期：4
• 页码：1229-1240
• 全文大小：2,207 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Physical Chemistry
  Theoretical and Computational Chemistry
  
• 出版者：Springer Netherlands
• ISSN：1572-9001
• 卷排序：27

文摘

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.Keywords[n]AnnulenesCirculenesAromaticityStrain energyAnnelationQuantum chemical calculationsBeryllium bondsSandwich complexes