%0 Journal Article %1 WOS:000305562600003 %A Teixeira, A M R %A Santos, H S %A Albuquerque, M R J R %A Bandeira, P N %A Rodrigues, A S %A Silva, C B %A Gusmao, G O M %A Freire, P T C %A Bento, R R F %C ONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES %D 2012 %I SPRINGER %J BRAZILIAN JOURNAL OF PHYSICS %K Infrared Normal Xanthoxyline crystal} modes; scattering; {Raman %N 3-4 %P 180-185 %R 10.1007/s13538-012-0075-0 %T Vibrational Spectroscopy of Xanthoxyline Crystals and DFT Calculations %V 42 %X The Fourier transform infrared and Fourier transform Raman spectra of xanthoxyline crystals are reported, along with ab initio computations of the vibrational spectrum of the xanthoxyline molecule. The infrared and Raman spectra were recorded at 300 K in the 400- to 4,000- and 40- to 4,000-cm(-1) intervals, respectively. The vibrational wave numbers and wave vectors were obtained from a density functional computation with the 6-31 G(d,p) basis set and the B3LYP approximation to the exchange correlation functional. Comparison with the theoretical results allows assignment of normal modes to the prominent features of the recorded spectra.

@article{WOS:000305562600003, abstract = {The Fourier transform infrared and Fourier transform Raman spectra of xanthoxyline crystals are reported, along with ab initio computations of the vibrational spectrum of the xanthoxyline molecule. The infrared and Raman spectra were recorded at 300 K in the 400- to 4,000- and 40- to 4,000-cm(-1) intervals, respectively. The vibrational wave numbers and wave vectors were obtained from a density functional computation with the 6-31 G(d,p) basis set and the B3LYP approximation to the exchange correlation functional. Comparison with the theoretical results allows assignment of normal modes to the prominent features of the recorded spectra.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {ONE NEW YORK PLAZA, SUITE 4600, NEW YORK, NY, UNITED STATES}, author = {Teixeira, A M R and Santos, H S and Albuquerque, M R J R and Bandeira, P N and Rodrigues, A S and Silva, C B and Gusmao, G O M and Freire, P T C and Bento, R R F}, biburl = {https://www.bibsonomy.org/bibtex/295bcc9bf22c4c4029e06887615c078c6/ppgfis_ufc_br}, doi = {10.1007/s13538-012-0075-0}, interhash = {3278dfaada8a6205821a974cf0c28496}, intrahash = {95bcc9bf22c4c4029e06887615c078c6}, issn = {0103-9733}, journal = {BRAZILIAN JOURNAL OF PHYSICS}, keywords = {Infrared Normal Xanthoxyline crystal} modes; scattering; {Raman}, number = {3-4}, pages = {180-185}, publisher = {SPRINGER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Vibrational Spectroscopy of Xanthoxyline Crystals and DFT Calculations}, tppubtype = {article}, volume = 42, year = 2012 }