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The structure and energy of the 1:1 complexes formed between dicyanoacetylene and water (D 2 O) in argon matrix are investigated using FTIR spectroscopy and ab initio calculations at the B3LYP/6-31g** level of theory. Two types of 1:1 complexes are observed. The first one corresponds to the NH structure characterized by a hydrogen bond between H 2 O and one of the nitrogen of dicyanoacetylene...
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