Pathways of the reaction of nucleophilic addition of ammonia to formaldehyde in the gas phase and in the complex with formic acid:ab initio calculations

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The gradient pathways of the reaction of nucleophilic addition of ammonia to formaldehyde were calculated for free molecules and in the NH3...H2CO...HC(O)OH complex by theab initio RHF/6-31G**, MP2(fc)/6-31G**, and MP2(full)/6-311++G** methods. Both reactions proceed concertedly. In the first case, the reaction successively passes through two transitional states with an energy barrier exceeding 35 kcal mol−1. In the case of the complex with formic acid, the reaction follows a conventional pathway, although its activation barrier calculated by the RHF/6-31G** and MP2(fc)/6-31G** methods decreases to 12.6 and 3.8 kcal mol−1, respectively.