Structure-based evaluation of the regioselectivity in bifurcated hydrogen bonds |
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Authors: | Lin Li Zhuan Fei Xiang-gao Meng Li-ping Cao Tao Pang Yan-ping Zhu An-xin Wu |
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Affiliation: | 1. Key Laboratory of Pesticide and Chemical Biology, Ministry of Education, Central China Normal University, Wuhan, 430079, People’s Republic of China
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Abstract: | 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 α-networks through recognition between N–H···O(S) and O–H···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. |
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