“School of Nano-Sciences”
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| Paper IPM / Nano-Sciences / 8138 |
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| Abstract: | |||||
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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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