Ab initio and DFT studies on structure and stability of aliphatic aldoximemolecules

Molecular structure and conformational stability of anti and syn conformers of some aliphatic aldoxime molecules RCH= NOH (R = H, CH3, NH2, OH, F) hav e been studied by employing the ab initio and density functional theory (DF T) methods. The molecular geometries were optimized employing the MP2, BLYP , B3LYP levels of theory of ab initio and DFT methods implementing 6-31G* b asis set. The geometrical parameters of anti and syn conformers of aldoxime s have been discussed in the light of lone pair electrons presented in the atoms. The maximum hardness principle was used to study the conformational stability of the oxime molecules. The role of lone pair electrons in the ch emical hardness values has been studied. The Mullikan population analysis h as been performed to study the stability of the bond in the oxime molecules . (C) 2001 Elsevier Science B.V. All rights reserved.