Density Functional Theory studies of Pyrazolone derivatives

In the present investigation, HOMO-LUMO energy gap, polarizability, structural parameters, hardness, chemical potential, electrophilicity index and molar volume of the C4H6N2O (MePzO), C6H10N2O (PrPzO) and C9H8N2O (PhPzO) were calculated. Density Functional Theory calculations were performed by the B3LYP method with cc-PVTZ basis set on the compounds. The HOMO–LUMO energy gap of the 3-methyl-5-pyrazolone, 3-propyl-5-pyrazolone and 3-phenyl-5-pyrazolone determined by the B3LYP method was 0.21325, 0.21265 and 0.1668 a.u., respectively. MePzO, PrPzO and PhPzO had a total dipole moment of 2.977, 3.151 and 2.961 Debye, and molar volume of 79.419, 98.209 and 128.776 cm3/mol, respectively

کلیدواژه ها:

HOMO-LUMO energy gap ، Pyrazolone ، DFT