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Dispersion-corrected DFT study on the structure and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one under compression

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Abstract

Dispersion-corrected DFT calculations have been performed to study the crystal structure, electronic structure, and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one (NTO) under hydrostatic pressure of 0–160 GPa. Our results show that the lattice parameters b and c are sensitive to van der Waals interactions and the structure is the stiffest in the a direction. At 150 GPa, NTO decomposes by the breaking of N–O bond of nitro group and polymerizes by forming a new N–H covalent bond between one nitrogen atom in the ring and one hydrogen atom linked to the ring in another molecule. An analysis of the density of states of NTO indicates that O atom in NO2, N atom in the ring, and O atom in C=O act as active centers. The absorption spectra show that NTO has relatively high absorption activity with the increasing pressure. When pressure increases from 140 to 150 GPa, its optical activity is enhanced and reduced at visible light region and near ultraviolet region, respectively.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (Grant No. 21273115) and a Project funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions. Q. Wu would like to thank the Innovation Project for Postgraduates in Universities of Jiangsu Province (Grant No. CXZZ13_0199) for partial financial support.

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Authors and Affiliations

  1. Institute for Computation in Molecular and Materials Science and Department of Chemistry, Nanjing University of Science and Technology, Nanjing, 210094, China

    Qiong Wu, Weihua Zhu & Heming Xiao

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  1. Qiong Wu
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  2. Weihua Zhu
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  3. Heming Xiao
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Correspondence to Weihua Zhu.

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Wu, Q., Zhu, W. & Xiao, H. Dispersion-corrected DFT study on the structure and absorption properties of crystalline 5-nitro-2,4-dihydro-1,2,4-triazole-3-one under compression. Struct Chem 26, 477–484 (2015). https://doi.org/10.1007/s11224-014-0506-3

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  • DOI: https://doi.org/10.1007/s11224-014-0506-3

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