Abstract
Density functional theory (DFT) and ab initio calculations were performed for difluoroacetic acid (DFA). Eight theoretically possible conformers were considered and by using conformational analysis only three stable conformers were found. The hydrogen bonding interaction of DFA complex has been investigated using DFT and ab initio methods for cis conformers. Stabilization energies of dimers including basis set superposition error and ZPE were found in the range 8.89–13.08 kcal mol−1. It was found that EFC dimer is slightly more stable. Red shift of O–H bond in the range −226.3 to 505.7 cm−1 predicted for dimers. The natural bond orbital analysis was applied to characterize nature of the interaction.
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This study was financially supported by Yasouj University (YU).
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Chermahini, A.N., Moaddeli, A. & Teimouri, A. Ab initio and DFT studies of hydrogen bond interactions in difluoroacetic acid dimer. Struct Chem 21, 643–649 (2010). https://doi.org/10.1007/s11224-010-9595-9
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DOI: https://doi.org/10.1007/s11224-010-9595-9