%0 Journal Article %1 WOS:000366339400005 %A Silva, A M %A Costa, S N %A Sales, F A M %A Freire, V N %A Bezerra, E M %A Santos, R P %A Fulco, U L %A Albuquerque, E L %A Caetano, E W S %C 1155 16TH ST, NW, WASHINGTON, DC 20036 USA %D 2015 %I AMER CHEMICAL SOC %J JOURNAL OF PHYSICAL CHEMISTRY A %K imported %N 49 %P 11791-11803 %R 10.1021/acs.jpca.5b08784 %T Vibrational Spectroscopy and Phonon-Related Properties of the (L)-Aspartic Acid Anhydrous Monoclinic Crystal %V 119 %X The infrared absorption and Raman scattering spectra of the monoclinic P2(1) L-aspartic acid anhydrous crystal were recorded and interpreted with the help of density functional theory (DFT) calculations. The effect of dispersive forces was taken into account, and the optimized unit cells allowed us to obtain the vibrational normal modes. The computed data exhibits good agreement with the measurements for low wavenumbers, allowing for a very good assignment of the infrared and Raman spectral features. The vibrational spectra of the two lowest energy conformers of the L-aspartic molecule were also evaluated using the hybrid B3LYP functional for the sake of comparison, showing that the molecular calculations give a limited description of the measured IR and Raman spectra of the L-aspartic acid crystal for wavenumbers below 1000 cm(-1). The results obtained reinforce the need to use solid-state calculations to describe the vibrational properties of molecular crystals instead of calculations for a single isolated molecule picture even for wavenumbers beyond the range usually associated with lattice modes (200 cm(-1) < omega < 1000 cm(-1)).

@article{WOS:000366339400005, abstract = {The infrared absorption and Raman scattering spectra of the monoclinic P2(1) L-aspartic acid anhydrous crystal were recorded and interpreted with the help of density functional theory (DFT) calculations. The effect of dispersive forces was taken into account, and the optimized unit cells allowed us to obtain the vibrational normal modes. The computed data exhibits good agreement with the measurements for low wavenumbers, allowing for a very good assignment of the infrared and Raman spectral features. The vibrational spectra of the two lowest energy conformers of the L-aspartic molecule were also evaluated using the hybrid B3LYP functional for the sake of comparison, showing that the molecular calculations give a limited description of the measured IR and Raman spectra of the L-aspartic acid crystal for wavenumbers below 1000 cm(-1). The results obtained reinforce the need to use solid-state calculations to describe the vibrational properties of molecular crystals instead of calculations for a single isolated molecule picture even for wavenumbers beyond the range usually associated with lattice modes (200 cm(-1) < omega < 1000 cm(-1)).}, added-at = {2022-05-23T20:00:14.000+0200}, address = {1155 16TH ST, NW, WASHINGTON, DC 20036 USA}, author = {Silva, A M and Costa, S N and Sales, F A M and Freire, V N and Bezerra, E M and Santos, R P and Fulco, U L and Albuquerque, E L and Caetano, E W S}, biburl = {https://www.bibsonomy.org/bibtex/20d6ae01721e4609ba62d53d195f9acf4/ppgfis_ufc_br}, doi = {10.1021/acs.jpca.5b08784}, interhash = {ef3bb091838135c7dd4791aa5f3e56d6}, intrahash = {0d6ae01721e4609ba62d53d195f9acf4}, issn = {1089-5639}, journal = {JOURNAL OF PHYSICAL CHEMISTRY A}, keywords = {imported}, number = 49, pages = {11791-11803}, publisher = {AMER CHEMICAL SOC}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Vibrational Spectroscopy and Phonon-Related Properties of the (L)-Aspartic Acid Anhydrous Monoclinic Crystal}, tppubtype = {article}, volume = 119, year = 2015 }