Quantum chemical study of the self-assembly of tetrathiacalix[4]arenes and their oxygen analogs functionalized by hydrazide groups

详细信息    查看全文

• 作者：D. V. Steglenko ; I. S. Ryzhkina ; A. I. Konovalov…
• 关键词：tetrathiacalix[4]arene ; tetraoxacalix[4]arene ; self ; association ; hydrogen ; bonded complexes ; B3LYP/6 ; 31G(d ; p) calculations ; biologically active compounds
• 刊名：Russian Chemical Bulletin
• 出版年：2016
• 出版时间：January 2016
• 年：2016
• 卷：65
• 期：1
• 页码：47-53
• 全文大小：463 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Chemistry
  Organic Chemistry
  Inorganic Chemistry
  Russian Library of Science
  
• 出版者：Springer New York
• ISSN：1573-9171
• 卷排序：65

文摘

The self-assembly of tetrathiacalix[4]arene and tetraoxacalix[4]arene molecules functionalized by hydrazide groups was studied by DFT calculations at B3LYP/6-31G(d,p) level. The calculations were performed for the cone and 1,3-alternate conformations. The associates of calix[4]arenes in the cone conformation are stabilized by multiple hydrogen bonds with inclusion of all hydrazide groups in the formation of the globule, which suppresses the formation of extended structures.