Quantum chemical investigation of structural and thermodynamic peculiarities of the formation of cucurbit[n]urils

被引：0
|
作者：
A. N. Maslii
T. N. Grishaeva
A. M. Kuznetsov
V. V. Bakovets
机构：
[1] Kazan State Technological University,A. V. Nikolaev Institute of Inorganic Chemistry, Siberian Division
[2] Russian Academy of Sciences,undefined
来源：
Journal of Structural Chemistry | 2007年 / 48卷
关键词：
cucurbit[; ]uril; cavitand; structure calculation; program package PRIRODA; Gibbs free energy;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Calculations of the structures of cucurbit[n]urils (n = 5–8) and estimations of thermodynamic parameters of their formation are carried out using a high-performance program package PRIRODA at the density functional theory level using the PBE functional and DZ basis set optimized for this functional. Based on the calculated Gibbs free energies of the reaction of CB[n] formation, it is concluded that the CB[6] homolog slightly dominates among the other products of the synthesis.
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页码：552 / 557
页数：5
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