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Computational Study on Potassium Picrate Crystal
Author(s) -
Ju XueHai,
Lu YaLin,
Ma XiuFang,
Xiao HeMing
Publication year - 2006
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.200600039
Subject(s) - picrate , chemistry , nitro , crystal (programming language) , potassium , lattice energy , basis set , ionic bonding , crystallography , oxygen , molecular orbital , atomic orbital , crystal structure , computational chemistry , molecule , ion , density functional theory , organic chemistry , physics , electron , alkyl , quantum mechanics , computer science , programming language
DFT calculation at the B3LYP level was performed on crystalline potassium picrate. The frontier bands are slightly fluctuant. The energy gap between the highest occupied crystal orbital (HOCO) and the lowest unoccupied crystal orbital (LUCO) is 0.121 a.u. (3.29 eV). The carbon atoms that are connected with the nitro groups make up the narrow lower energy bands, with small contributions from nitro oxygen and phenol oxygen. The higher energy bands consist of orbitals from the nitro groups and carbon atom. The potassium bears almost 1 a.u. positive charge. The potassium forms ionic bonding with the phenol oxygen and the nitro oxygen at the same time. The crystal lattice energy is predicted to be −574.40 kJ/mol at the B3LYP level determined with the effective core pseudopotential HAYWSC‐31G basis set for potassium and 6‐31G** basis set for other atoms.