Experimental and theoretical identification of C3O2...H2O and C3O2...NH3 complexes: pre-reactive intermediates of a 1,4 nucleophilic addition

Research was conducted to examine the structure and energy properties of the H2O/C3O2 (D2O/C3O2) and NH3/C3O2 (15NH3/C3O2) 1:1 complexes using ab initio calculations and FT-infrared spectroscopy. A large shift of the nu-CCO stretching modes to lower frequencies have characterized the complexes trapped in solid argon matrices. Results indicate a pre-reactive intermediate of an 1,4 nucleophilic addition.