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Am1 MO Study of Benzene Nitro Derivatives
Author(s) -
Matsunaga Takehiro,
Nakayama Yoshio,
Iida Mitsuaki,
Oinuma Senzo,
Ishikawa Noboru,
Tanaka Katsumi
Publication year - 1992
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.19920170204
Subject(s) - isodesmic reaction , nitro , detonation , benzene , standard enthalpy of formation , chemistry , thermodynamics , computational chemistry , nitro compound , organic chemistry , explosive material , physics , alkyl
Molecular properties of benzene nitro derivatives were investigated by using semi‐empirical MO calculations. As the results, the molecular structures and the rotational barrier of the nitro group calculated by AM1 showed a good agreement with the experimental values. The heats of formation in gaseous and condensed phases were obtained by considering isodesmic reactions. By this procedure, the heat of formation of hexanitrobenzene in solid phase was calculated to be +22.7 kcal/mol. The detonation parameters were also calculated by using four equations of state. The predicted detonation velocities showed a good agreement with the experimental values.