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

Theoretical studies on the structures, densities, and heats of formation of conformational isomers of 3,4-bis(1H-5-tetrazolyl)furoxan (HBTF) were performed based on density functional theory (DFT) calculations. Two stable planar conformational isomers, the face-to-back and the back-to-face conformers, and one stable slightly twisted conformer, the back-to-back conformer, were predicted for HBTF at the M06-2X/6-311 + G(d,p) level of theory. The face-to-back conformer was calculated to be the most stable conformational isomer on the potential energy surface.