Theoretical study of malonamide and nitromalonamide in vacuum and in water solution

The molecular geometries of the most stable conformations of malonamide and nitromalonamide have been studied at DFT B3LYP/6-311++G(d,p) level, in gas phase and in aqueous solution. For each compound the strength of the hydrogen bridges as well as the internal rotation barriers of the hydroxyl and nitro groups were also calculated. The vibration frequencies of the most important stretching modes calculated taking into account the anharmonicity of the system are discussed and compared with those obtained in water solution. The specific solvent effect is discussed too.