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Journal of Atomic, Molecular, and Optical Physics
The hydrogen bond interaction between CH3CHO, CH2FCHO, and CH3CFO and two water molecules is investigated at the B3LYP/6-311++G(d,p) level. The results are compared with the complexes involving the same carbonyl derivatives and one water molecule. The calculations involve the optimization of the structure, the harmonic vibrational frequencies, and relevant NBO (natural bond orbital) parameters such as the NBO charges, the occupation of antibonding orbitals, and intra- and intermoleculardoi:10.1155/2012/754879 fatcat:lva7vnkpffdqbpzrn2icbxtuce