Hydrogen‐bond interactions in THF–H 2 O–HF: A theoretical study

The electronic structure calculations for the hydrogen‐bond interactions of tetrahydrofuran (THF), water (H 2 O), and hydrogen fluoride (HF) have been reported using density functional theory (DFT) method. Three different stable clusters that result from strong intermolecular interactions of the ternary THF/H 2 O/HF system have been considered: (I) THF–H 2 O–HF, (II) THF–HF–H 2 O, and (III) H 2 O–THF–HF. The optimized geometries, vibrational frequencies, and interactions of these hydrogen‐bonded van der Waals systems are reported. Moreover, a quantitative account on the roles of hydrogen bond cooperativity on the three different stable structures has been analyzed through energy decomposition scheme at MP2/aug‐cc‐pVDZ//B3LYP/aug‐cc‐pVDZ. The BSSE‐corrected total binding energy sequence for these structures are found as 19.58 kcal/mol >19.16 kcal/mol > 16.72 lcal/mol for II > I > III, respectively. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007