%0 Journal Article %1 WOS:000651422100001 %A Silva, Jose Barbosa %A Costa, Gabriel %A da Silva, Mauricelio Bezerra %A Costa, Stefane Nunes %A dos Santos, Regina Claudia Rodrigues %A Sales, Francisco Adilson Matos %A Valentini, Antoninho %A Caetano, Ewerton Wagner Santos %A Freire, Valder Nogueira %C 111 RIVER ST, HOBOKEN 07030-5774, NJ USA %D 2021 %I WILEY %J JOURNAL OF RAMAN SPECTROSCOPY %K (GABA) DFT} acid aminobutyric assignment; crystal; mode normal planar signature; solid‐ state vibrational {gamma‐ %N 7 %P 1294-1307 %R 10.1002/jrs.6134, Early Access Date = MAY 2021 %T Vibrational spectroscopy and phonon-related properties of monoclinic GABA, a non-proteinogenic inhibitory neurotransmitter amino acid %V 52 %X The gamma-aminobutyric acid (GABA) is the most important inhibitory neurotransmitter in vertebrate central nervous systems. Taking full account of the measured X-ray diffractogram of its stable monoclinic polymorph, we have performed density functional theory (DFT) calculations to analyze/understand its infrared and Raman spectra considering its monoclinic polymorph, an isolated stabilized (120) plane, and a single GABA molecule. Besides, phonon dispersion/density of states, heat capacity, Debye temperature, and entropy/enthalpy/free energies were also obtained for the GABA monoclinic crystal. Vibrational signatures due to the GABA (120) planes are pointed out for the first time for several wavenumbers. The results obtained for the GABA monoclinic polymorph reinforce the need of dispersion-corrected solid-state calculations to describe the vibrational properties of molecular crystals instead of considering a single isolated molecule picture, even for wavenumbers larger than those usually associated with lattice modes.

@article{WOS:000651422100001, abstract = {The gamma-aminobutyric acid (GABA) is the most important inhibitory neurotransmitter in vertebrate central nervous systems. Taking full account of the measured X-ray diffractogram of its stable monoclinic polymorph, we have performed density functional theory (DFT) calculations to analyze/understand its infrared and Raman spectra considering its monoclinic polymorph, an isolated stabilized (120) plane, and a single GABA molecule. Besides, phonon dispersion/density of states, heat capacity, Debye temperature, and entropy/enthalpy/free energies were also obtained for the GABA monoclinic crystal. Vibrational signatures due to the GABA (120) planes are pointed out for the first time for several wavenumbers. The results obtained for the GABA monoclinic polymorph reinforce the need of dispersion-corrected solid-state calculations to describe the vibrational properties of molecular crystals instead of considering a single isolated molecule picture, even for wavenumbers larger than those usually associated with lattice modes.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {111 RIVER ST, HOBOKEN 07030-5774, NJ USA}, author = {Silva, Jose Barbosa and Costa, Gabriel and da Silva, Mauricelio Bezerra and Costa, Stefane Nunes and dos Santos, Regina Claudia Rodrigues and Sales, Francisco Adilson Matos and Valentini, Antoninho and Caetano, Ewerton Wagner Santos and Freire, Valder Nogueira}, biburl = {https://www.bibsonomy.org/bibtex/27dc1f2923b090b56df9a661811e428c9/ppgfis_ufc_br}, doi = {10.1002/jrs.6134, Early Access Date = MAY 2021}, interhash = {59f0a6871416c702230371666334f6f6}, intrahash = {7dc1f2923b090b56df9a661811e428c9}, issn = {0377-0486}, journal = {JOURNAL OF RAMAN SPECTROSCOPY}, keywords = {(GABA) DFT} acid aminobutyric assignment; crystal; mode normal planar signature; solid‐ state vibrational {gamma‐}, number = 7, pages = {1294-1307}, publisher = {WILEY}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Vibrational spectroscopy and phonon-related properties of monoclinic GABA, a non-proteinogenic inhibitory neurotransmitter amino acid}, tppubtype = {article}, volume = 52, year = 2021 }