• Dr. Vikash Kumar Singh

We choose computational methods to solve chemical problem depends upon the properties. Quantum chemical methods are expensive for large systems. But it give more information about reactivity, structure and reaction co-ordinates. Some computational methods like MNDO, AM1, PM3 and semi-empirical have been used due to their accurance of results. Experimental heat of formation is difficult to measure but by computational methods we can easily measure. The numbering schemes in the figures reflect that Benzoazoles and Pyrines are similar in structure to cyclopentadiene, Indene and Benzene. Benzoazoles are indicated with a ‘B’ before the number reflecting the ring, for example Indole is Benzo – Fused Pyrrole (51). So Indol is numbered B51. The numbering scheme was introduced to facilitate balancing the isobal reaction schemes used to generate the ab-initio heat of formation.

MNDO, AM1, PM3

"STUDY OF REACTIVITY ENERGY AND STRUCTURE OF BENZOAZOLES, INDAZINE, PYRAZEPINES AND DIAZOAZOLES ON THE BASIS OF QUANTUM CHEMICAL METHOD", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 6, page no.636-644, June-2019, Available :http://www.jetir.org/papers/JETIR1907T64.pdf

"STUDY OF REACTIVITY ENERGY AND STRUCTURE OF BENZOAZOLES, INDAZINE, PYRAZEPINES AND DIAZOAZOLES ON THE BASIS OF QUANTUM CHEMICAL METHOD", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 6, page no. pp636-644, June-2019, Available at : http://www.jetir.org/papers/JETIR1907T64.pdf