Premium
Theoretical investigation of an energetic fullerene derivative
Author(s) -
Tan Bisheng,
Peng Rufang,
Li Hongbo,
Jin Bo,
Chu Shijin,
Long Xinping
Publication year - 2010
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21489
Subject(s) - isodesmic reaction , detonation , standard enthalpy of formation , explosive material , chemistry , enthalpy , detonation velocity , standard enthalpy change of formation , thermodynamics , computational chemistry , organic chemistry , physics
A self‐consistent estimation method for the thermochemical properties of N ‐methyl‐3‐(2′,4′,6′‐trinitrobenzene)‐fulleropyrrolidine (MTNBFP) is presented. This method is based on enthalpy of formation (Δ f H m ⊖ ) and enthalpy of combustion obtained from BLYP/DNP calculations of the total energies and frequencies for MTNBFP. The enthalpy of formation was calculated by an optimized set of isodesmic reactions given the available experimental Δ f H m ⊖of relative compounds. MTNBFP has a high enthalpy of formation, 2782.2 kJ/mol. Detonation velocity and detonation pressure were also presented in terms of Kamlet and Jacobs equations. Drop hammer impact sensitivity tests and blasting point per 5 s tests indicate MTNBFP may be a potential candidate primary explosive. To understand the test results well, we proposed a series of chemical reaction mechanisms and interpreted the relationship between impact sensitivity and electronic structures from the viewpoint of nitro group charge, electrostatic potential, and vibrational modes. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010