Theoretical Studies of Hydrogen Bond Interactions in 4-Substituted Benzoic Acids Dimers

Journal of the Korean Chemical Society

Hashem Sharghi¹  Alireza Salimi Beni Alireza Najafi Chermahini¹ 

关键词: DFT;    MP2;    HF;    Hydrogen bonding;    Benzoic acid;    Substituted effect;    NBO analysis;    DFT;    MP2;    HF;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Two conformations of benzoic acid derivatives (NH2, OH, H, F, Cl, CN, NO, NO2) have been investigated at MP2, DFT and HF level using the 6-311++G(d,p) basis set. It was found that the cis isomers are more stable. Hydrogen bonding formation of benzoic acids has been estimated from stabilization energies. The calculated hydrogen-bonding energies of dimers showed a cooperative interaction in the cyclic ones. It was found that an electron-releasing group (ERG) into the phenyl rings resulted in the formation of more stable hydrogen bonding. Red shift of O?H bond was found from -565.3 to -589.3 for dimers. The natural bond orbital (NBO) analysis was applied to characterize nature of the interaction.

【 授权许可】

Unknown