Pegu, David; Singh, Ngangbam Bedamani published the artcile< Quantum chemical calculations of molecular structure, electronic, thermodynamic and non-linear optical properties of 2-amino-3-nitro-6-methyl pyridine>, Name: 2-Amino-3-nitro-6-picoline, the main research area is amino nitro methyl pyridine mol structure hyperpolarizability.
In the present study, we report a theor. study on mol. structure, electronic and thermodynamical properties of 2-amino-3-nitro-6-Me pyridine (2A3N6MP) by using ab initio Hartree Fock (HF) and d. functional theory (DFT) methods employing B3LYP exchange correlation with 6-311++G(d,p) basis set. The ground state mol. geometrical parameters, have been calculated and compared with available reported values. The calculated HOMO and LUMO energy shows that charge transfer takes place within the mol. and the mol. is chem. soft mol. The dipole moment, linear polarizability and first hyperpolarizability values were also computed. Finally the temperature dependence thermodn. properties were also determined and interpreted.
International Journal of Advanced Research published new progress about Dipole moment. 21901-29-1 belongs to class pyridine-derivatives, and the molecular formula is C6H7N3O2, Name: 2-Amino-3-nitro-6-picoline.