resumo
Can computational spectroscopy predict the crystal structure of experimentally challenging systems? Once a computational model is validated, what macroscopic properties can be reliably derived from it? This review explores the potential of computational spectroscopy to address these questions by examining a few selected systems. The examples considered include inorganic cupper silicate pigment Egyptian blue, tetraalkylammonium chloride salts - key components of deep eutectic solvents - and semi-crystalline biobased furanic polyesters.
palavras-chave
INELASTIC NEUTRON-SCATTERING; DENSITY-FUNCTIONAL THEORY; VIBRATIONAL SPECTROSCOPY; MECHANICAL-PROPERTIES; NMR CRYSTALLOGRAPHY; 1ST-PRINCIPLES; RAMAN; INS; REFINEMENT; SPECTRA
categoria
Chemistry; Crystallography
autores
Nolasco, MM; Vaz, PD; Serrano, RAF; Martins, JT; Araújo, CF; Ribeiro-Claro, P
nossos autores
Catarina F. Araújo
Investigador
João Tomás Silva Martins
Estudante de doutoramento
Mariela Martins Nolasco
Investigador Auxiliar
Paulo Ribeiro-Claro
Professor Associado com Agregação
Pedro Miguel Duarte Vaz
Colaborador
Rafael Alexandre Farinha Serrano
Estudante de doutoramentoProjectos
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
agradecimentos
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI https://doi.org/10.54499/UIDB/50011/2020), UIDP/50011/2020 (DOI https://doi.org/10.54499/UIDP/50011/2020) & LA/P/0006/2020 (DOI https://doi.org/10.54499/LA/P/0006/2020), financed by national funds through the FCT/MCTES (PIDDAC). FCT is also acknowledged for the PhD grant to CFA (SFRH/BD/129040/2017).