Premium
Periodic DFT approach to benzotrifuroxan crystal
Author(s) -
Ju XueHai,
Xiao HeMing,
Chen LiTao
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20362
Subject(s) - density functional theory , chemistry , crystal (programming language) , crystallography , crystal structure , anisotropy , band gap , lattice constant , reactivity (psychology) , atomic physics , molecular physics , computational chemistry , condensed matter physics , physics , quantum mechanics , computer science , diffraction , optics , programming language , medicine , alternative medicine , pathology
Density Functional Theory (DFT) calculations at the B3LYP/6‐21G* level were performed on crystalline benzotrifuroxan (BTF). The frontier bands are generally quite flat. The energy gap between the highest occupied crystal orbital (HOCO) and the lowest unoccupied crystal orbital (LUCO) is 3.89 eV, indicating that the crystal is an electrical insulator. All the atoms of BTF make up both the lower and the higher energy bands. The projection of density of state (DOS) indicates that there exists no region with much higher reactivity as other explosives, since the coplanar rings of BTF are conjugated. An anisotropic impact on the bulk makes the electron transfer from carbon atoms to nitrogen and oxygen atoms, which lowers the strength of the C–C bond. The crystal lattice energy is predicted to be –47.39 kJ/mol. The elastic constants C 11 , C 22 , and C 33 are predicted to be 191.48 GPa, 94.39 GPa, and 347.42 GPa, respectively. The large differences of C 11 , C 22 , and C 33 indicate the anisotropic properties of BTF upon impacting. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005