Exploration of Photophysical and Nonlinear Properties of Salicylaldehyde-Based Functionalized Materials: A Facile Synthetic and DFT Approach.

ABSTRACT: The current research presents the synthesis of novel salicylaldehyde thiosemicarbazones (1-6) and their spectroscopic characterization employing UV-visible, Fourier transform infrared spectroscopy, and NMR techniques. Experimental results are compared and validated with the results obtained theoretically by employing density functional theory at the M06 level with the 6-311G (d,p) basis set. Further, various parameters [natural bond orbital (NBO)], linear and nonlinear optical (NLO) properties, and global reactivity parameters (GRPs) are computationally calculated. The NBO approach has confirmed the stability of compounds on account of charge delocalization and hyper conjugative interaction network. Frontier molecular orbital analysis has explained the charge transfer and chemical r

SUBMITTER: Imran M 

PROVIDER: S-EPMC8674987 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature