Quantum mechanical assessment on the optical properties of capsanthin conformers.

As optical properties, the ultraviolet-visible (UV-Vis) absorption spectra of capsanthin-based red natural dye are a decisive parameter for their usage in various applications. Thus, accurately predicting the maximum UV-Vis wavelength ( ) values is critical in designing dye-conjugated material. Extensive metadynamics simulations were carried out to generate capsanthin conformers at various levels of the extended tight-binding method.

Revealing the incorporation of an NH group into the edge of carbon dots for HO sensing the C-N⋯H hydrogen bond interaction.

We investigated hydrogen peroxide (HO) sensing on NH-functionalized carbon dots (Cdots) for three different -NH positions, and the N atom was found to be the active site using a quantum computational approach. B3LYP and 6-31G(d,p) were used for density functional theory (DFT) ground state calculations, whereas CAM-B3LYP and the same basis set were used in time-dependent density functional theory (TD-DFT) excited state calculations. Structural optimization showed that the HO is chemisorbed on 1-sim a C-N⋯H hydrogen bond interaction with an adsorption energy of -10.

Quantum Chemical Calculation for Intermolecular Interactions of Alginate Dimer-Water Molecules.

The abundance of applications of alginates in aqueous surroundings created by their interactions with water is a fascinating area of research. In this paper, computational analysis was used to evaluate the conformation, hydrogen bond network, and stabilities for putative intermolecular interactions between alginate dimers and water molecules. Two structural forms of alginate (alginic acid, alg, and sodium alginate, SA) were evaluated for their interactions with water molecules.