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Paper   IPM / Nano-Sciences / 8532
School of Nano Science
  Title:   Study of proton transfer in aniline-HCl-catalyst complexes
  Author(s): 
1.  Seifollah Jalili
2.  H. Yazdanshenas
  Status:   Published
  Journal: Journal of Molecular Structure: THEOCHEM
  No.:  1-3
  Vol.:  801
  Year:  2006
  Pages:   29-38
  Publisher(s):   Elsevier B.V.
  Supported by:  IPM
  Abstract:
The aniline?HCl?A complexes are studied using DFT (B3LYP) method and 6-31+G (d,p) basis set. A is a catalyst molecule such as H2SO4, H2SO3, HCOOH, HNO3, HF, CH3OH, H2O, H2O2, HNO2(b), HNO2(a), NH3, HCOH, HCN, HCl, H2S and PH3. We found The aniline–HCl–A complexes are studied using DFT (B3LYP) method and 6-31+G (d,p) basis set. A is a catalyst molecule such as H2SO4, H2SO3, HCOOH, HNO3, HF, CH3OH, H2O, H2O2, HNO2(b), HNO2(a), NH3, HCOH, HCN, HCl, H2S and PH3. We found that the protontransfer take place in 12 structures in which A = H2SO4, H2SO3, HCOOH, HF, HNO2(a), HNO3, H2O2, H2O, NH3, HNO2(b), HCl, CH3OH and not occurred in another 4 structures with A = HCOH, HCN, H2S and PH3. The interaction energies (Eint) of the complexes are computed and correlation between Eint and the extent of protontransfer is investigated. The atoms in molecules theory (AIM) of Bader is also applied to study the intra-cluster hydrogen bonds in the aniline–HCl–A clusters. Additionally, the influence of phenyl ring on the protontransfer reaction is computed with the complexes structures without the phenyl ring (NH3–HCl–catalyst)

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