THEORETICAL INVESTIGATION OF A HIGH ENERGETIC 2,4,6,8,11,13,15,17,19,22,23,24-DODECANITRO-2,4,6,8,11,13,15,17,19,22,23,24-DODECAAZA-NONACYCLO16.4.1~(9,21).1~(10,20).0~(1,9).0~(3,7).0~(3,16).0~(5,14).0~(7,12).0~(10,18).0~(12,16) TETRACOSANE

摘要

A high density cage compound 2,4,6,8,11,13,15,17,19,22,23,24-dodecanitro-2,4,6,8,11,13,15,17,19,22,23,24-dodecaaza-nonacyclo[16.4.1~(9,21).1~(10,20).0~(1,9).0~(3,7).0~(3,16).0~(5,14).0~(7,12).0~(10,18).0~(12,16)] tetracosane (DDNT) has been proposed and studied by density functional theory (DFT) and molecular mechanics methods. The geometric and electronic structure, infrared spectrum, crystal structure, density and heat of formation (HOF) of DDNT were investigated. The DDNT obtained by molecular mechanics belongs to P2_1/C space group, with lattice parameters a = 20.066 A, b = 8.588 A, c = 17.513 A, Z = 6. Detonation properties were evaluated using Kamlet-Jacobs equations based on the calculated density and HOF, and the results were 10.54 km·s~(-1) for detonation velocity and 55.55 GPa for detonation pressure. The compound having better detonation performance may be a superior high energy density compound (HEDC).