Exploration of Chromone-Based Thiosemicarbazone Derivatives: SC-XRD/DFT, Spectral (IR, UV-Vis) Characterization, and Quantum Chemical Analysis.

ABSTRACT: By the condensation of thiosemicarbazide with coumarin aldehyde, two novel substituted thiosemicarbazones with chemical formulae C₂₄H₂₅N₃O₃S (3a) and C₂₆H₂₃N₃O₃S (3b) have been synthesized. The synthesized compounds were resolved using SC-XRD, and structure elucidation was carried out using ¹H NMR, ¹³C NMR, UV-visible, and FT-IR spectroscopic analyses. Computational calculations at the B3LYP/6-311+G(d,p) level of theory were performed to countercheck the experimental (UV-vis, FT-IR) findings and explore the electronic (FMO, NBO, MEP) properties of 3a-b. The nonlinear optical (NLO) properties of 3a-b were estimated using B3LYP, HF, LC-BLYP, CAM-B3LYP, M06

SUBMITTER: Basri R 

PROVIDER: S-EPMC7689885 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature