Premium
A theoretical study on the intermolecular interaction of energetic system—Nitromethane dimer
Author(s) -
Li JinShan,
Xiao HeMing,
Dong HaiShan
Publication year - 2000
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20000180604
Subject(s) - nitromethane , chemistry , dimer , intermolecular force , interaction energy , binding energy , hydrogen bond , computational chemistry , basis set , water dimer , superposition principle , molecular physics , molecule , crystallography , atomic physics , density functional theory , quantum mechanics , organic chemistry , physics
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 (CH 3 NO 2 ) 2 is the most stable of three optimized geometries, whose corrected binding energy is 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 CH 3 NO 2 subsystems is weak; and the correlation interaction energy makes a little contribution to the intermolecular interaction energy of the dimer.