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Paper   IPM / Nano-Sciences / 8138
School of Nano Science
  Title:   Study of Intermolecular Hydrogen Bonding in Ortho-Substituted Acetanilide Compounds using Computational Methods
  Author(s): 
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
  Abstract:
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.

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