Synthesis, DFT and antioxidant studies of 2-(alkylamino)-4-(naphth-2-yl) thiazole

[摘要] 2-(Alkylamino)-4-(naphth-2-yl)thiazoles have been synthesised from 2-bromoacetyl naphthalene and characterized by UV, IR, and 1H NMR. The geometry of the molecules is optimised using the Gaussian 09 software programme and the B3LYP/6-31G density functional theory (DFT) approach. The bond lengths, bond angles, and dihedral angles of 2- (alkyamino)-4-(naphth-2-yl)thiazoles have been studied. Vibrational bands to distinct structural groups and their relevance have been predicted using vibrational spectra analysis and shown to be reliable when compared to experimental data and with literature observations. Atomic charges have been estimated using the Mulliken population analysis. The charge transfer within the molecule is confirmed by the computed energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO). The molecular docking study has been carried out.

[学科分类] 化学（综合）

[关键词] Antioxidant study;2-(Alkylamino)- 4-(naphth-2-yl) thiazole;DFT;Article