• Prem Kumar Singh

Partial charges are created due to a symmetric distribution of electrons in chemical bonds. Partial atomic charges are used in molecular mechanics force field to compute the electrostatic infections energy using Coulomb’s law. They are also often used for qualitative understanding of the structure and reactivity of molecules We Calculated partial charges of azoles (1,2,3 – Triazole 1,2,4 – Triazole, Imidazole, Pentazole, Pyrazole, Pyrrole, Tetrazole) are performed using DFT implemented in the Cache Software. Partial charges are created due to a symmetric distribution of electrons in chemical bonds.

Partial charges, Cache Software, azoles, DFT.

"Structural Studies of Partial Charges of 1,2,3 – Triazole 1,2,4 – Triazole, Imidazole, Pentazole, Pyrazole, Pyrrole, Tetrazole ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.6, Issue 5, page no.359-366, May-2019, Available :http://www.jetir.org/papers/JETIR1905W10.pdf

"Structural Studies of Partial Charges of 1,2,3 – Triazole 1,2,4 – Triazole, Imidazole, Pentazole, Pyrazole, Pyrrole, Tetrazole ", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.6, Issue 5, page no. pp359-366, May-2019, Available at : http://www.jetir.org/papers/JETIR1905W10.pdf