Journal
JOURNAL OF MOLECULAR MODELING
Volume 19, Issue 2, Pages 511-519Publisher
SPRINGER
DOI: 10.1007/s00894-012-1574-1
Keywords
Bond dissociation energy in C-NO2 bond; MP2 (full); Intermolecular hydrogen bond
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The changes of bond dissociation energy (BDE) in the C-NO2 bond and nitro group charge upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of 14 kinds of nitrotriazoles or methyl derivatives were investigated using the B3LYP and MP2(full) methods with the 6-311++G**, 6-311++G(2df,2p) and aug-cc-pVTZ basis sets. The strength of the C-NO2 bond was enhanced and the charge of nitro group turned more negative in complex in comparison with those in isolated nitrotriazole molecule. The increment of the C-NO2 bond dissociation energies correlated well with the intermolecular H-bonding interaction energies. Electron density shifts analyses showed that the electron density shifted toward the C-NO2 bond upon complex formation, leading to the strengthened C-NO2 bond and the possibly reduced explosive sensitivity.
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