A complete assignment of the vibrational spectra of sucrose in aqueous medium based on the SQM methodology and SCRF calculations

Electrospray surface-enhanced Raman spectroscopy (ES-SERS) for probing surface chemical compositions of atmospherically relevant particles

“…The addition of sucrose delays efflorescence of the mixed particle (Chu and Chan, 2017). Bands v(C-O) of sucrose at 1067 and 1130 cm −1 and a broad band v(C-H) at 2930 cm −1 were also observed (Brizuela et al, 2014). In the presence of Ag nanoparticles, a significant Raman enhancement was found at the v(SO 2− 4 ) mode of 967 cm −1 with I SERS /I NR = 12.4.…”

Vibrational characterization of monomers and dimers of cellulose by using DFT calculations and the SQM methodology

“…On the contrary, the volume contraction observed for the β-dimer could be related to their lower dipole moment in solution (8.49 D) in relation to that observed in the gas phase (8.58 D) as a consequence of higher O---O interactions in these species generating lower solvation energy. Note that the hydration increases the solvation energies as supported by the lactose [57] and maltose monohydrated [58] and sucrose di-and penta-hydrated [56].…”

“…Taking into account that the equations are generally known these were presented as supporting material. The force fields were computed only for the monomeric species by using the SQMFF methodology [38] and the Molvib program [39] while the internal coordinates for those cellulose species were taken of those reported for carbohydrate compounds with similar rings [55][56][57][58] and, for this reason, these were not presented in this work. The complete vibrational assignments of the monomeric cellulose structures were performed taking into account the potential energy distribution components (PED) 10% while for the dimeric species the GaussV iew program [40] was used as an aid to perform the assignments.…”

“…The complete vibrational assignments of the monomeric cellulose structures were performed taking into account the potential energy distribution components (PED) 10% while for the dimeric species the GaussV iew program [40] was used as an aid to perform the assignments. After that, the calculated properties for α-and β-cellulose species were analyzed and compared later with those properties reported for some compounds with similar rings, such as some carbohydrates [55][56][57][58].…”

Stabilities of aqueous solutions of sucrose containing ascorbic and citric acids by using FTIR spectroscopy and physicochemical studies

“…Nowadays, it is possible to identify the bands of each component in mixtures of ascorbic and citric acids and sucrose in water by combining the infrared spectrum together with studies simultaneous of their physicochemical properties with the storage time. Hence, in this work as part of our investigations on characterizations of spectroscopic compounds of industrial importance [17][18][19][20] we have considered the study, on one hand, of aqueous solutions of different concentrations of ascorbic acid, citric acid and sucrose and, on the other hand, of mixtures of those three components prepared taking into account the proportions reported in the literature for an orange fruit [10,11]. These mixtures of different concentrations of ascorbic acid, citric acid and sucrose constitute model orange juices.…”