Inside PEF: Chain Conformation and Dynamics in Crystalline and Amorphous Domains Abstract A thorough vibrational spectroscopy and molecular modeling study on poly(ethylene 2,5-furandicarboxylate) (PEF) explores its conformational preferences, in the amorphous and crystalline regions, while clarifying structure property correlations. Despite the increasing relevance of PEF as a sustainable polymer, some of its unique characteristics are…
Hydrogen Bond Dynamics of Cellulose through Inelastic Neutron Scattering Spectroscopy Abstract This work explores the dynamics of hydrogen bond networks in cellulose through inelastic neutron scattering (INS) and periodic CASTEP calculations. Estimated spectra were based on the crystal structure of cellulose I alpha and I beta and replicate the INS spectrum of cellulose samples with…
Espectroscopia Rotacional Abstract “Rotational spectroscopy” is the technique that measures the interaction of electromagnetic radiation with the rotational movements of a molecular system. The observation of transitions between rotational quantum levels requires that the system under study has rotational freedom – typically, molecules, ions or radicals in the gas phase. This limitation does not allow…
Espectroscopia Abstract Spectroscopy is an experimental technique that is based on the use of light to study the composition, structure and properties of matter. The root of the word, from the Latin spectrum (image, appearance), refers to something like “observation of the hidden image”. Although it historically originates from the observation of visible light dispersed…
Conformational and vibrational reassessment of solid paracetamol Abstract This work provides an answer to the urge for a more detailed and accurate knowledge of the vibrational spectrum of the widely used analgesic/antipyretic drug commonly known as paracetamol. A comprehensive spectroscopic analysis – including infrared, Raman, and inelastic neutron scattering (INS) – is combined with a…
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