“School of Nano-Sciences”

Back to Papers Home
Back to Papers of School of Nano-Sciences

Paper   IPM / Nano-Sciences / 8138
School of Nano Science
  Title:   Study of Intermolecular Hydrogen Bonding in Ortho-Substituted Acetanilide Compounds using Computational Methods
1.  Seifollah Jalili
2.  Mojdeh Akhavan
  Status:   Published
  Journal: Journal of Theoretical and Computational Chemistry
  No.:  4
  Vol.:  3
  Year:  2004
  Pages:   16
  Supported by:  IPM
The intramolecular hydrogen bonding formation in ortho-substituted compounds of Acetanilide, ortho-hydroxy Acetanilide and ortho-nitro Acetanilide, was investigated using Density Functional Theory (DFT), M?ller-Plesset second-order (MP2) method and ?Atoms in Molecules (AIM)? theory. It was found that in each case, the cis isomer is more stable than the trans isomer and ortho-nitro Acetanilide forms a stronger hydrogen bond than ortho-hydroxy Acetanilide. The effects of hydrogen bonding on structural parameters of the considered systems were studied using Becke?s functional (B3LYP) and at the ab initio MP2 level in conjunction with different basis sets and suitable structural factors. The results are in agreement with the results of AIM theory.

Download TeX format
back to top
scroll left or right