Articles

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…

Astroquímica: A Identificação de Moléculas pela Luz das Estrelas. Abstract Astrochemistry is the science that studies atoms, molecules and chemical reactions in outer space. Through Astrochemistry we now know that space is full of molecules and that many molecules on planet Earth were formed in outer space. Let’s discuss where and how molecules are formed…

Shedding Light on Cuprorivaite, the Egyptian Blue Pigment: Joining Neutrons and Photons for a Computational Spectroscopy Study. Abstract The unique properties of Egyptian blue, a cuprorivaite pigment,were herein studied through a holistic computational and experimental approach. A reliable model of the crystal of cuprorivaite was obtained through periodic density functional theory calculations, allowing for the…

From PEF to PBF: what difference does the longer alkyl chain make? A computational spectroscopy study of poly(butylene 2,5-furandicarboxylate) Abstract This work explores the conformational preferences and the structure-property correlations of poly(butylene 2,5-furandicarboxylate) (PBF), a longer chain analogue of the most well-known biobased polyester from the furan family, poly(ethylene 2,5-furandicarboxylate) (PEF). A thorough computational spectroscopic…

API-DES: improving drug solubility with deep eutectic solvents. Abstract Improving the efficiency of existing drugs is currently one of the major goals of pharmaceutical industries. Rather than developing new drugs, which requires new clinical trials, the strategy is to improve the already tried-and-tested therapies. One of the characteristics with great ceiling for improvement is hydrophilicity;…