Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4-bis(1H-5-tetrazolyl)furoxan

• Main Authors: Xi, Hong-Wei, Siti Zubaidah Mohammad Mazian, Chan, Serene Hay Yee, Hng, Huey Hoon, Goh, Ho Wee, Lim, Kok Hwa
• Other Authors: Energetics Research Institute
• Format: Article
• Language: English
• Published: 2020
• Subjects: Science::Chemistry; 3,4-Bis(1H-5-tetrazolyl)furoxan; HEDM
• Online Access: https://hdl.handle.net/10356/142992
• Institution: Nanyang Technological University

Theoretical studies on the structures, densities, and heats of formation of conformational isomers of 3,4-bis(1H-5-tetrazolyl)furoxan (H2BTF) were performed based on density functional theory (DFT) calculations. Two stable planar conformational isomers, the face-to-back and the back-to-face conforme...