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Electronic structure and hydrogen bond in the crystal of paracetamol drugs

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Abstract

We study the density of state (DOS), band structure (BS), and atomic orbit projected density of state (PDOS) of paracetamol crystal adopting the density functional theory (DFT) technique in the local density approximation (LDA). The band structure around the Fermi level and the contributions from p-type orbit of C, N, O, and s-type orbit of H to the total density of state (TDOS) are addressed, and we find that the electronic characteristic is the key to form the hydrogen bond between O and H atoms. We show that the structure of paracetamol crystal consists of the –OH···O=C and –NH···OH hydrogen-bonding cycle by studying a single paracetamol molecule as well as the PDOS graph of O and H atoms in the crystal.

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Acknowledgements

This work is financially supported by the National Natural Science Foundation of China and China Academy of Engineering Physics under Grant No. 10676025 (NSAF). X. L. Cheng thanks Professor R. Martin and Professor P. Ordejón for the help on using SIESTA.

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Authors and Affiliations

  1. College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China

    Guang-Wen An, Hong Zhang, Xin-Lu Cheng, Quan-Lu Zhuo & Yi-Chao Lv

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  1. Guang-Wen An
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  2. Hong Zhang
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  3. Xin-Lu Cheng
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  4. Quan-Lu Zhuo
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  5. Yi-Chao Lv
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Correspondence to Hong Zhang.

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An, GW., Zhang, H., Cheng, XL. et al. Electronic structure and hydrogen bond in the crystal of paracetamol drugs. Struct Chem 19, 613–617 (2008). https://doi.org/10.1007/s11224-008-9333-8

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