%0 Journal Article %1 WOS:000360870400031 %A Oliveira, I M M %A Santos, H S %A Jr., D M Sena %A Cruz, B G %A Teixeira, A M R %A Freire, P T C %A Braz-Filho, R %A Sousa, J W %A Albuquerque, M R J R %A Bandeira, P N %A Bernardino, A C S S %A Gusmao, G O M %A Bento, R R F %C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS %D 2015 %I ELSEVIER %J JOURNAL OF MOLECULAR STRUCTURE %K Croton IR Sonderianin blanchetianus} diterpene; scattering; spectroscopy; {Raman %P 226-231 %R 10.1016/j.molstruc.2015.06.049 %T Vibrational spectra and DFT calculations of sonderianin diterpene %V 1099 %X In the present study, the natural product sonderianin diterpene (C21H26O4), a diterpenoid isolated from Croton blanchetianus, with potential application in the drug industry, was characterized by nuclear magnetic resonance, infrared and Raman spectroscopy. Vibrational spectra were supported by Density Functional Theory calculations. Infrared and Raman spectra of sonderianin were recorded at ambient temperature in the regions from 400 cm(-1) to 3600 cm(-1) and from 40 cm(-1) to 3500 cm(-1), respectively. DFT calculations with the hybrid functional B3LYP and the basis set 6-31 G(d,p) were performed with the purpose of obtaining information on the structural and vibrational properties of this organic compound. A comparison with experimental spectra allowed us to assign all of the normal modes of the crystal. The assignment of the normal modes was carried out by means of potential energy distribution. (C) 2015 Elsevier B.V. All rights reserved.

@article{WOS:000360870400031, abstract = {In the present study, the natural product sonderianin diterpene (C21H26O4), a diterpenoid isolated from Croton blanchetianus, with potential application in the drug industry, was characterized by nuclear magnetic resonance, infrared and Raman spectroscopy. Vibrational spectra were supported by Density Functional Theory calculations. Infrared and Raman spectra of sonderianin were recorded at ambient temperature in the regions from 400 cm(-1) to 3600 cm(-1) and from 40 cm(-1) to 3500 cm(-1), respectively. DFT calculations with the hybrid functional B3LYP and the basis set 6-31 G(d,p) were performed with the purpose of obtaining information on the structural and vibrational properties of this organic compound. A comparison with experimental spectra allowed us to assign all of the normal modes of the crystal. The assignment of the normal modes was carried out by means of potential energy distribution. (C) 2015 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS}, author = {Oliveira, I M M and Santos, H S and Jr., D M Sena and Cruz, B G and Teixeira, A M R and Freire, P T C and Braz-Filho, R and Sousa, J W and Albuquerque, M R J R and Bandeira, P N and Bernardino, A C S S and Gusmao, G O M and Bento, R R F}, biburl = {https://www.bibsonomy.org/bibtex/2b0b10771cabb7d53da3e2e70b5c9edf8/ppgfis_ufc_br}, doi = {10.1016/j.molstruc.2015.06.049}, interhash = {75931e9669efa0962144b94758644319}, intrahash = {b0b10771cabb7d53da3e2e70b5c9edf8}, issn = {0022-2860}, journal = {JOURNAL OF MOLECULAR STRUCTURE}, keywords = {Croton IR Sonderianin blanchetianus} diterpene; scattering; spectroscopy; {Raman}, pages = {226-231}, publisher = {ELSEVIER}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Vibrational spectra and DFT calculations of sonderianin diterpene}, tppubtype = {article}, volume = 1099, year = 2015 }