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| Paper IPM / Nano-Sciences / 8532 |
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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 anilineâHClâA 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 anilineâHClâA clusters. Additionally, the influence of phenyl ring on the protontransfer reaction is computed with the complexes structures without the phenyl ring (NH3âHClâcatalyst)
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