Interaction of the water dimer with π-systems: A theoretical investigation of structures, energies, and vibrational frequencies

摘要: The interaction of the water dimer with both olefinic and aromatic π systems (ethene, benzene, toluene, fluorobenzene, p-difluorobenzene) has been investigated using supermolecular [second-order Moller–Plesset (MP2)] perturbational (symmetry adapted perturbation theory) approaches. geometry optimizations, harmonic vibrational frequencies, components binding energy were evaluated fairly large basis sets (6-31+G* aug-cc-pVDZ). minimum structures obtained at MP2/6-31+G* MP2/aug-cc-pVDZ levels theory indicate that exhibits a π-type ethene, toluene σ-type fluorobenzene p-difluorobenzene. This is demonstrated from frequencies which are in good agreement experimentally determined numbers. Our calculations nature strength donor molecule (water dimer) system significant bearing on total complex. Apart system, we also show how this influences hydrogen bond characteristics by evaluating strengths.