Molecule of tetrahalogeno-4,4'-bi-1,2,4-triazole spectroscopic and moleculer properties invastigating with quantum mechanical methods

In this thesis, the molecules of Tetrachloro-4,4'-bi-1,2,4-triazole, Tetrabromo-4,4'-bi-1,2,4-triazole and Tetraiodo-4,4'-bi-1,2,4-triazole which have structure of 4,4'-bi-1,2,4-triazole were determined that they have the lowest energy. For all these structures, vibrational frequencies, torsion angles, bond angles and bond lengths for the molecules were calculated by the help of quantum mechanical methods and comparisons with measured-experimental values that given in literature were done. In this study, the molecules of Tetrachloro-4,4'-bi-1,2,4-triazole (TClBTr), Tetrabromo-4,4'-bi-1,2,4-triazole (TBrBTr) ve Tetraiodo-4,4'-bi-1,2,4-triazole (TIBTr) of previously synthesized were made potential energy surface scaning, vibration frequencies, geometric optimizations by using Gaussian 03W and GausView 5 software packages. Compared with the theoretical and the experimental results were obtained, the result is that a good fit and achieved results are discussed in detail.