Vibrational spectra and DFT calculations of sonderianin diterpene

被引：8

作者：

Oliveira, I. M. M. ^{[1
]}

Santos, H. S. ^{[2
]}

Sena, D. M., Jr. ^{[1
]}

Cruz, B. G. ^{[1
]}

Teixeira, A. M. R. ^{[1
]}

Freire, P. T. C. ^{[3
]}

Braz-Filho, R. ^{[4
]}

Sousa, J. W. ^{[2
]}

Albuquerque, M. R. J. R. ^{[2
]}

Bandeira, P. N. ^{[2
]}

Bernardino, A. C. S. S. ^{[1
]}

Gusmao, G. O. M. ^{[5
]}

Bento, R. R. F. ^{[6
]}

机构：

[1] Univ Reg Cariri, Crato, CE, Brazil

[2] Univ Estadual Vale Acarau, Sobral, CE, Brazil

[3] Univ Fed Ceara, Fortaleza, CE, Brazil

[4] Univ Estadual Norte Fluminense, Campos Dos Goytacazes, RJ, Brazil

[5] Univ Estadual Piaui, Teresina, PI, Brazil

[6] Univ Fed Mato Grosso, Cuiaba, MT, Brazil

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2015年 / 1099卷

关键词：

Raman scattering; IR spectroscopy; Sonderianin diterpene; Croton blanchetianus; DENSITY-FUNCTIONAL THEORY; CROTON-SONDERIANUS; MOLECULAR GEOMETRIES; CLERODANE DITERPENES; INFRARED-SPECTRA; ESSENTIAL OIL; FT-RAMAN; SPECTROSCOPIES; INTENSITIES; STATE;

D O I：

10.1016/j.molstruc.2015.06.049

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：226 / 231

页数：6