Good vibrations: understanding deep eutectic solvents through the lens of vibrational spectroscopy. Abstract This review highlights the variety of ways in which vibrational spectroscopy can be of use in understanding why deep eutectic solvents (DESs) behave the way they do. Throughout six themed sub-sections, selected studies are showcased to illustrate the kind of information that…
Study of Structure and Properties of zeolites: 2D layered surfactant templated zeolites and EFAL species in H-ZSM-5 zeolites On July 10, 2024, Guilherme Brígido presented research titled “Study of Structure and Properties of zeolites: 2D layered surfactant templated zeolites and EFAL species in H-ZSM-5 zeolites,” under the supervision of Dr. Paulo Ribeiro Claro, Dr. Mariana…
Using Molecular Conformers in COSMO-RS to Predict Drug Solubility in Mixed Solvents. Abstract This work explores the impact of solute conformers on the conductor-like screening model for real solvents (COSMO-RS) solubility predictions of vanillin and ethyl vanillin in water, short alcohols, and their mixed solvents. Two major conformers of these solutes and changes with solvent…
Exploring asymmetry induced entropy in tetraalkylammonium–urea DES systems: what can be learned from inelastic neutron scattering. Abstract In this work, inelastic neutron scattering (INS) spectroscopy is used to investigate the impact of entropic factors on the behaviour of deep eutectic solvents (DES). Periodic density functional theory calculations (DFT) provide a reliable assignment of the vibrational…
Intermolecular Interactions in 3-Aminopropyltrimethoxysilane, N-Methyl-3-aminopropyltrimethoxysilane and 3-Aminopropyltriethoxysilane: Insights from Computational Abstract In this work, a computational spectroscopy approach was used to provide a complete assignment of the inelastic neutron scattering spectra of three title alkoxysilane derivatives—3-aminopropyltrimethoxysilane (APTS), N-methyl-3-aminopropyltrimethoxysilane (MAPTS), and 3-aminopropyltriethoxysilane (APTES). The simulated spectra obtained from density functional theory (DFT) calculations exhibit a remarkable…
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