Abstract
Conformation of N, N′-bis (3, 5-diamino-triazinyl) diaminomethane was investigated by the CNDO/2 and EHMO methods. The most stable conformation of the above compound is planar with respect to the two melamine rings, and the symmetry of the molecular structure belongs to the point group of C2v.
On the other hand, the π-π* transition energies and their oscillator strengths of the model were calculated by the CNDO/CI method. The calculated results were compared with the corresponding results of melamine and monomethylolmelamine (1MM). The electronic structures of the most stable planar model of N, N′-bis (3, 5-diamino-triazinyl) diaminomethane are similar to those of melamine and 1MM. This result suggests that an electronic interaction between the two melamine rings connected by the CH2 group of N, N′-bis (3, 5-diamino-triazinyl) diaminomethane is small.
