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Am1 MO Study of Benzene Nitro Derivatives

✍ Scribed by Takehiro Matsunaga; Yoshio Nakayama; Mitsuaki Iida; Senzo Oinuma; Noboru Ishikawa; Katsumi Tanaka

Book ID
105355755
Publisher
John Wiley and Sons
Year
1992
Tongue
English
Weight
552 KB
Volume
17
Category
Article
ISSN
0721-3115

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✦ Synopsis

Abstract

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.

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An AM1 MO study of bond dissociation ene
An AM1 MO study of bond dissociation energies in substituted benzene and toluene derivatives relative to the principle of maximum hardness
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The heats of formation of a series of m-and p-substituted benzene and toluene derivatives, Ar-Y and ArCH,.Y, and their phenyi or benzyl cations, anions, and radicals were calculated by the semiempirical AM1 MO method. Using this data and either the experimental values for the Y species or those obta