Color properties and non-covalent interactions in hydrated (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)-vinyl)pyridin-1-ium chloride salt: Insights from experimental and theoretical studies.

ABSTRACT: The optical charge-transfer (CT) property and the crystal structure of (Z)-4-(1-cyano-2-(2,4,5-trimethoxyphenyl)vinyl)pyridin-1-ium chloride monohydrate salt (I), which belongs to an acrylonitrile family, was studied. The title salt, I, was characterized using different spectroscopy techniques and a single-crystal X-ray diffraction study combined with quantum chemical computations. The results showed that the color properties of I are determined by the CT, changes in bandgap, optical absorption, and various non-covalent interactions. The HOMO-LUMO energy gaps are 5.41 eV and 5.23 eV for the precursor and salt, respectively. It was demonstrated that π-π stacking interactions lead to the formation of intercalated dimers and donor-acceptor interactions assisted by hydroge

SUBMITTER: Perez-Gutierrez E 

PROVIDER: S-EPMC10637909 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature