Abstract
The isoxazole derivative 4-(3,5-dimethylisoxazol-4-yl)benzene-1,2-diol is synthesized and characterized by spectroscopy. The structure is further determined by single crystal X-ray diffraction. We also use the B3LYP method to calculate the optimized structure of the molecule by DFT using the 6-311+G(2d,p) basis set. A comparison of the obtained structures is made. The results show that the crystal structures determined by single crystal X-ray diffraction and the DFT calculation are very close.
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05 October 2019
In the original article online there was an error in Fig.1. The following is the correct Fig. 1.
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Funding
This work was supported by the Scientific Research Foundation for Talent Introduced in Guizhou University (Grant No. 201618) and the Science and Technology Program of Guizhou province ([2017]1049). The theoretical calculations were conducted on the ScGrid and Deepcomp7000 the Supercomputing Center, Computer Network Information Center of Chinese Academy of Sciences.
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The authors declare that they have no conflict of interests.
Supplementary materials are available for this article at doi 10.1134/S0022476619080146 and are accessible for authorized users.
Russian Text © The Author(s), 2019, published in Zhurnal Strukturnoi Khimii, 2019, Vol. 60, No. 8, pp. 1391–1395.
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Supplementary Materials To: Synthesis, Crystal Structure, and DFT Study of 4-(3,5-Dimethylisoxazol-4-yl)Benzene-1,2-Diol
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Long, D., Qin, Y., Wu, Q. et al. Synthesis, Crystal Structure, and DFT Study of 4-(3,5-Dimethylisoxazol-4-yl)Benzene-1,2-Diol. J Struct Chem 60, 1339–1344 (2019). https://doi.org/10.1134/S0022476619080146
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DOI: https://doi.org/10.1134/S0022476619080146