Abstract
) have been investigated atMP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bond-ing formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies ofdimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phe-nyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O–H bond was found from -565.3 to -589.3for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.Keywords: Hydrogen bonding, Benzoic acid, Substituted effect, NBO analysis, DFT, MP2, HF
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