Structure-based evaluation of the regioselectivity in bifurcated hydrogen bonds

被引：5

作者：

Li, Lin ^{[1
]}

Fei, Zhuan ^{[1
]}

Meng, Xiang-gao ^{[1
]}

Cao, Li-ping ^{[1
]}

Pang, Tao ^{[1
]}

Zhu, Yan-ping ^{[1
]}

Wu, An-xin ^{[1
]}

机构：

[1] Cent China Normal Univ, Key Lab Pesticide & Chem Biol, Minist Educ, Wuhan 430079, Peoples R China

来源：

STRUCTURAL CHEMISTRY | 2013年 / 24卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Difunctionalization; Hydrogen bonds; Phenolic (thio)urea; Self-sorting; CRYSTAL-STRUCTURES; MOLECULAR TECTONICS; BUILDING-BLOCKS; SYNTHON; DESIGN; UREAS;

D O I：

10.1007/s11224-012-0018-y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Unsymmetrical phenolic (thio)urea molecules are investigated and compared to evaluate the regioselectivity of the bifurcated hydrogen bonds. The supramolecular aggregation can feature self-sorting homomeric alpha-networks through recognition between N-H center dot center dot center dot O(S) and O-H center dot center dot center dot O intermolecular hydrogen bonds. The regioselectivity of bifurcated hydrogen bond was investigated using single crystal X-ray diffraction studies, DFT calculations and Cambridge Structural Database analysis. The influence of several key variables on the fidelity of regioselectivity was described.

引用

页码：97 / 104

页数：8

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