Hydrogen Bond Energies and Cooperativity in Substituted Calix[n]arenes (n=4, 5)

被引：39
|
作者：
Khedkar, Jayshree K. [1 ]
Deshmukh, Milind M. [2 ]
Gadre, Shridhar R. [3 ]
Gejji, Shridhar P. [1 ]
机构：
[1] Univ Pune, Dept Chem, Pune 411007, Maharashtra, India
[2] Kyoto Univ, Fukui Inst Fundamental Chem, Sakyo Ku, Kyoto 6068103, Japan
[3] Indian Inst Technol, Dept Chem, Kanpur 208016, Uttar Pradesh, India
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 14期
关键词：
NMR CHEMICAL-SHIFTS; BETA-CYCLODEXTRIN; INCLUSION COMPLEXES; CONFORMATIONS; CALIXARENES; ALPHA; SPECTRA;
D O I：
10.1021/jp3006519
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Hydrogen-bonded interactions in para-substituted calix[n]arenes (CX[n]) (n = 4, 5) and their thia analogues are analyzed using the recently proposed molecular tailoring approach. The cooperative contribution toward the hydrogen-bonding network within the CX[5] host is shown to be nearly 5 times larger than that in its thia analogue. Hydrogen bond strengths in the O-H center dot center dot center dot O network are enhanced on substitution of an electron-donating group. The cooperativity contributions are reflected in the electron density at the bond critical point in the quantum theory of atoms in molecules.
引用
收藏
页码：3739 / 3744
页数：6
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