Open AccessExploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations
Author(s) -
Ruiqi Lyu,
Zhiyu Huang,
Hongbo Deng,
Yue Wei,
Jia Chen,
Kai Zhong,
Rong Wang,
ChuanLin Mou,
Linyuan Wang
Publication year - 2022
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.2c01438
Subject(s) - absorbance , crystal (programming language) , fluorescence , density functional theory , crystal structure , materials science , time dependent density functional theory , intermolecular force , molecular orbital , absorption (acoustics) , absorption spectroscopy , crystallography , chemistry , molecular physics , computational chemistry , molecule , optics , physics , organic chemistry , chromatography , computer science , composite material , programming language
High-energy materials containing azole and furazan have revealed numerous properties; however, the underlying optical properties need to be solved. Meanwhile, the uncertainty for the choice of fluorescent matrix materials and the flexible situational conditions prompted us to estimate the optical and fluorescent properties of 5,5'-dinitro-2 H ,2 H '-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 ). The first-principles calculation with improved dispersion correction terms and time-dependent density functional theory were utilized to calculate the absorbance and excitation energy of DNBT , DNAF , and DNTO , as well as characterization for their crystal structure, electronic structure, molecular orbitals, and so forth, synchronously. In this work, the absorbance anisotropy of DNBT and DNTO is stronger than that of DNAF . The absorbance for each of the (0,0,1) crystal planes in the three compounds is greater than that of the other two crystal planes. Moreover, DNBT has the maximum absorbance on the (0,0,1) crystal plane. The N-N-H from DNBT and N-O-N from DNTO and DNAF are responsible for these results, while N=N in DNAF weakens the performance of N-O-N. UV-vis spectra show that the maximum absorption wavelengths λ max for DNBT , DNAF , and DNTO are 225, 228, and 201 nm, respectively. The number of five-membered rings and the coplanarity of groups in the intermolecular non-conjugation interaction potentially improve this ability due to the results from the crystal diffraction analysis. In addition, the polarization rate DNBT > DNTO > DNAF based on the molecular orbital analysis and the electrostatic potential calculation implies that the excitation energy of DNBT is less than DNTO , and the excitation energy of DNTO is less than DNAF . This work is beneficial to the expansion of energetic materials into the optical field and the accelerated application process of the related industry.