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An Outlook for the Optical Properties of Nitrotriazole and Nitrofuroxan based on the Quantum Chemistry Calculation
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  • Ruiqi Lyu,
  • Linyuan Wang,
  • Hongbo Deng,
  • Yue Wei,
  • Jia Chen,
  • Rong Wang,
  • Zhiyu Huang
Ruiqi Lyu
Southwest Petroleum University
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Linyuan Wang
Southwest Petroleum University

Corresponding Author:[email protected]

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Hongbo Deng
Southwest Petroleum University
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Yue Wei
Southwest Petroleum University
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Jia Chen
CNOOC EnerTech-Drilling and Production Co
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Rong Wang
China Academy of Engineering Physics
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Zhiyu Huang
Southwest Petroleum University
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Abstract

High-energy materials have revealed so many properties, however, many optical properties need to be solved urgently. The traditional technology of analyzing optoelectronic materials cannot avoid the structure and electric density. In the process of incomplete electron transfer, the direct fluorescence phenomenon produced by nitro compounds is even rarer. The uncertainty of the choice of fluorescent matrix materials and the flexible situational conditions prompted us to apply density function theory (DFT) to explore the optical and fluorescent properties of 5,5’-Dinitro-2H,2H’-3,3’-bi-1,2,4-triazole (DNBT), 4,4’-Dinitroazolefurazan (DNAF) and 4,4’-Dinitro-3,3’-4,3’-ter-1,2,5-oxadiazole (DNTO). In the orbital energy range of -2.5eV to 0 eV, the order of intensity is DNBT> DNAF> DNTO. The calculated results of UV spectra show that each compound has maximum absorbance at specific wavelengths of 175nm, 183nm and 192nm. We speculate that all electrons are localized by the conjugate structure, especially on the N-O-N bond or N=C-N bond, which can be described as redundant orbital hybridization. In addition, the absorbance of DNBT on different crystal planes reflects the N=N conjugated structure is a factor that affects electronic excitation. We found that DNBT has the highest absorbance on the (1,0,0) crystal plane, while the maximum absorbance of DNAF and DNTO is on the (0,0,1) crystal plane. It is expected that these findings will be widely used in comprehensive material devices and imporove the concept in industry technology.