Theoretical Studies of Hydrogen Bond Interactions in Fluoroacetic Acid Dimer

Bulletin of the Korean chemical society

Mohsen Mahdavian¹  Abbas Teimouri¹  Alireza Najafi Chermahini¹ 

关键词: Hydrogen bonding;    Fluoroacetic acid;    Conformational analysis;    NBO analysis;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

Ab initio and density functional theory methods have been employed to study all theoretically possible conformers of fluoroacetic acid. Molecular geometries and energetic of cis and trans monomers and cis dimers in gaseous phase have been obtained using HF, B3LYP and MP2 levels of theory, implementing 6-311++G(d,p) basis set. It was found that cis rotamers are more stable. In addition, it was found that in comparison with acetic acid the strength of hydrogen bonding in fluoroacetic acid decreased. The infrared spectrum frequencies and the vibrational frequency shifts are reported. Natural population and atom in molecule analysis performed to predict electrostatic interactions in the cyclic H-bonded complexes and charges. The proton transfer reaction is studied and activation energy is compared with acetic acid proton transfer reaction.

【 授权许可】

Unknown