Synthesis, characterization, and theoretical study of new cocrystals and charge-transfer compounds.

ABSTRACT: This study used single-crystal X-ray diffraction, elemental analysis, infrared (IR) spectroscopy, theoretical nuclear magnetic resonance (NMR), and theoretical ultraviolet spectroscopy to characterize 3 newly synthesized crystalline compounds. Additionally, the nonlinear optical, highest occupied molecular orbital energies, lowest occupied molecular orbital energies, band gap, molecular electrostatic potential, and thermodynamic parameters of the 3 crystalline compounds were examined. The strong correlation between experimental IR spectra and theoretical NMR chemical shifts confirmed the accuracy of computational predictions. The molecular formulas of the 3 newly synthesized crystalline compounds, each containing different ligand molecules, were: C₈H₁₄O₄·2(

SUBMITTER: Sahin ZS 

PROVIDER: S-EPMC12779054 | biostudies-literature | 2025

REPOSITORIES: biostudies-literature