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- W2355770617 abstract "Intermolecular hydrogen-bonded interactions between RDX and aza-calix[2]-m-arene[2]-triazine or aza-calix[2]-p-arene[2]-triazine with the nitro-,amido-or azide-group have been investigated using the MP2 and mPWPW91 methods at 6-311G**and 6-311++G**levels.Natural bond orbital(NBO)and atoms in molecules(AIM)analyses have been performed to reveal the origin of the hydrogen bond.The results indicate that the main hydrogen-bonded interaction is between RDX and triazine ring or its substituent group for the aza-calix[2]-m-arene[2]-triazine complex with RDX,however,in the complex of the aza-calix[2]-p-arene[2]-triazine with RDX,it is mainly between RDX and aromatic ring or its substituent.The intermolecular interactions are within a range of-18.82~-40.62kJ/mol,and the binding energy corrected for the basis set superposition error(BSSE)is in the order of ef≈bacd or e′b′f′a′d′c′.Moreover,for two kinds of complexes,the hydrogenbonded energy in the complex with amido-group is stronger than that in the complex with nitro-,or azide-group.Among these complexes the strongest hydrogen-bonded interaction is found between amido-aza-calix[2]-p-arene[2]-triazine and RDX.Thus,amido-aza-calix[2]-p-arene[2]-triazine can be as the candidate to increase the stability of explosives and eliminate the explosives from waste water.In order to obtain the more stable amido-aza-calixarene supermolecular explosives with RDX,the solvent with greater dielectric constant is necessary." @default.
- W2355770617 created "2016-06-24" @default.
- W2355770617 creator A5012826913 @default.
- W2355770617 date "2014-01-01" @default.
- W2355770617 modified "2023-09-23" @default.
- W2355770617 title "Theoretical investigation on the intermolecular hydrogen-bonding interaction between aza-calix[2]-m/p-arene[2]-triazine and RDX" @default.
- W2355770617 hasPublicationYear "2014" @default.
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