Quantum Chemical Studies Of Structural Parameters And Molecular Properties Of Pigment 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-butanamide ☆

Pigments play an important role in the paint industry. The structural parameters and molecular properties of 2-[(2-methoxy-4-nitrophenyl)azo]-N-(2-methoxyphenyl)-3-oxo-Butanamide (pigment P.Y.74) has been determined by quantum calculation at the B3LYP/6-31+G(d) level of theory. Our results show that the trans – trans structure of pigment P.Y.74 is the most stable. The 46th orbital is the HOMO orbital when the 47th orbital is the LUMO orbital and the HOMO-LUMO energy gap of the title molecule is found to be 0.067815 a.u. Besides, the potential energy surface for its decomposition has been investigated at the same level of theory. The results may be helpful for experimental studies in the future.