A theoretical study on the intermolecular interaction of energetic system-Nitromethane dimer |
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Authors: | LI Jin-Shan XIAO He-Ming DONG Hai-Shan |
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Affiliation: | LI,Jin-Shan XIAO,He-Ming DONG,Hai-ShanDepartment of Chemistry,Nanjing University of Science and Technology,Nanjing,Jiangsu 210094,China Institute of Chemical Materials,China Academy of Engineering Physics,Mianyang,Sichuan 621900,China |
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Abstract: | Three optimized geometries of nitromethane dimer have been obtained at the HF/6-31G level.Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero point energy.Computed results indicate that the cyclic structure of (CH3NO2)2 is the most stable of three optimized geometries,whose corrected binding energyis 17.29 kJ mol-1 at the MP4SDTQ/6-31G//HF/6-31G level.In the optimized structures of nitromethane dimer,the inter-molecular hydrogen bond has not been found; and the charge-transfer interaction between CH3NO2 subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer. |
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Keywords: | Nitromethane dimer intermolecular interaction ab initio |
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