Molecular structure and electric properties of N-methyl-N-nitroaniline andits derivatives

A comparative study of the molecular structure of N-merhyl-N-nitroaniline a nd its derivatives is carried out employing the Kerr effect and dipole mome nts methods in combination with the crystallographic analysis. The obtained experimental structural data agree with the quantum-chemical calculations by the B3LYP/6-31G* and MP2/3-21G* methods. The measurement and calculation results are used to draw conclusions about the mutual interaction and role of various substituents to the N-methyl-N-nitroaniline molecule. (C) 2001 Elsevier Science B.V. All rights reserved.