Exploration for the Optical Properties and Fluorescent Prediction of Nitrotriazole and Nitrofurazan: First-Principles and TD-DFT Calculations.

ABSTRACT: 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-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). 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

SUBMITTER: Lyu R 

PROVIDER: S-EPMC9202023 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature