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.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom