QUANTUM CHEMISTRY STUDY OF SUBSEQUENT STPES OF TNTA PYROLYSIS USING 2-NITROPHENYL AZIDE AS A MODEL

• Main Author: - NIM: 20504014, Heriswandi
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/8111
• Institution: Institut Teknologi Bandung

Abstract: <br /> <br /> <br /> <br /> <br /> TNTA (1,3,5-triazido-2,4,6-trinitrobenzene) is a vey explosive material. Benzofuroxan has been used as a model in a study of pyrolysis mechanism of TNTA. In previous study by Rauhut (1999), pyrolysis of 2-nitrophenyl azide produced benzofuroxan. This research use computational method of MP2/6-31G(d)//HF/6-31G(d) and B3LYP/6-31G(d) on three reaction paths, to obtain energetics of all species involved in the reaction, which will be used to create potential energy surface diagram. From three paths that were proposed in benzene ring opening, the path-1 has the lowest activation energy among three paths. The activation energy path-1 is 28,7021 kcal/mol using MP2/6-31G(d)//HF/6-31G(d) method and 13,9318 kcal/mol using B3LYP/6-31G(d) method. Their rate constant (k) are kl-2 = 4,828 x 10-4 and k1-2 = 7,048 x 102 for these methods. In comparison path-2 has activatioan energy of 67,0805 kcal/mol for the first method and 29,2975 kcal/mol for the second method. Path-3 has activation energy of 85,2554 kcal/mol and 55,0451 kcal/mol for these methods. Rate constans (k) of path-2 are kl-4 = 9,067 x 10-9 and k14 = 2,103 x 10.8 and path-3 have rate costants of 4,137 x l0-48 and of 1,055 x 10-12. <br />