Electronic structure and hydrogen bond in the crystal of paracetamol drugs |
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Authors: | Guang-Wen An Hong Zhang Xin-Lu Cheng Quan-Lu Zhuo Yi-Chao Lv |
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Institution: | (1) College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China |
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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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Keywords: | Hydrogen-bonding Electronic structure Paracetamol drugs |
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