Density functional theory study of the influence of activating and deactivating groups on Naphthalene

Abstract

Naphthalene is one of a vast family of conjugated -electron systems that have a wide range of applications in science and business. The density functional theory was utilized to investigate the effects of activating and deactivating groups on naphthalene (DFT). Aromaticity indices, natural bond orbitals, and spectroscopic studies were all part of the theoretical research. With values of 0.77539, 80.24961, 0.49931, 0.011512, 11.9525, 3.46441550, and 0.44234, the aromaticity indices demonstrated that ring 1 had the greatest aromatic strength. In naphthalene, the density of states boundary molecular orbital contributed the most. 3192 cm−1, 2.8783, CH(63), and CH(63) were the vibrational frequency, intensity, and PED assignment of naphthalene (15). In naphthalene and its derivatives, ultraviolet – visible results revealed a π → π* and n → π* transition. The highest stabilization energy was 195.38 kcal/mol for 2 - Nitronaphthalene in the second order perturbation energy for naphthalene and its derivatives.