Intermolecular hydrogen bonding, structural and vibrational assignments of 2, 3, 4, 5-tetrafluorobenzoic acid using density functional theory

Add time:07/19/2019    Source:sciencedirect.com

The conformational study of the 2,3,4,5 tetrafluorobenzoic acid molecule (TFBA) was performed by density functional theory (DFT) using B3LYP functional with 6–311++G(d,p) basis set. Vibrational frequencies were calculated at the same level of theory for the optimized stable structure. The existence of hydrogen bonding was predicted through experimental FTIR spectrum and interpreted with the formation of dimer structure. The natural bond orbital (NBO) analysis and molecular electrostatic potential (MEP) were made on DFT/B3LYP/6-311++G(d,p) level for an extensive analysis on hydrogen bonding. The calculated vibrational frequencies of TFBA monomer were compared with experimental frequencies and were found to be in good agreement. Intermolecular hydrogen bonding energy has also been calculated by topological study.

We also recommend Trading Suppliers and Manufacturers of 2,3,4,5-Tetrafluorobenzoic acid (cas 1201-31-6). Pls Click Website Link as below: cas 1201-31-6 suppliers

Prev:Decarboxylation of tetrafluorophthalic acid in NH3-enriched high temperature liquid water
Next:Direct synthesis of carbon-templating mesoporous ZSM-5 using microwave heating)