%0 Journal Article %1 WOS:000290778100013 %A Srivastava, Anubha %A Tandon, Poonam %A Ayala, A P %A Jain, Sudha %C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS %D 2011 %I ELSEVIER SCIENCE BV %J VIBRATIONAL SPECTROSCOPY %K Ab DFT Electrostatic IR; Raman Vibrational calculations} initio; potential spectroscopy; study; surface; {Boldine; %N 1, SI %P 82-88 %R 10.1016/j.vibspec.2010.08.001 %T Solid state characterization of an antioxidant alkaloid boldine using vibrational spectroscopy and quantum chemical calculations %V 56 %X Boldo (Peumus boldus Mol.), a Chilean tree traditionally employed in folk medicine and recognized as a herbal remedy in a number of pharmacopoeias, mainly for the treatment of liver ailment, has recently been the subject of increasing attention. Boldine, in particular, the major and most characteristic alkaloid constituent of this plant species, now emerges as its most interesting active principle from the pharmacological viewpoint. In the present work the structural and spectral characteristics of boldine have been studied by methods of infrared, Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP with complete relaxation in the potential energy surface using 6-311G(d,p) basis set. A complete vibrational assignment is provided for the observed Raman and infrared spectra of boldine molecule. (C) 2010 Elsevier B.V. All rights reserved.

@article{WOS:000290778100013, abstract = {Boldo (Peumus boldus Mol.), a Chilean tree traditionally employed in folk medicine and recognized as a herbal remedy in a number of pharmacopoeias, mainly for the treatment of liver ailment, has recently been the subject of increasing attention. Boldine, in particular, the major and most characteristic alkaloid constituent of this plant species, now emerges as its most interesting active principle from the pharmacological viewpoint. In the present work the structural and spectral characteristics of boldine have been studied by methods of infrared, Raman spectroscopy and quantum chemistry. Electrostatic potential surface, optimized geometry, harmonic vibrational frequencies, infrared intensities and activities of Raman scattering were calculated by ab initio Hartree-Fock (HF) and density functional theory (DFT) employing B3LYP with complete relaxation in the potential energy surface using 6-311G(d,p) basis set. A complete vibrational assignment is provided for the observed Raman and infrared spectra of boldine molecule. (C) 2010 Elsevier B.V. All rights reserved.}, added-at = {2022-05-23T20:00:14.000+0200}, address = {PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS}, author = {Srivastava, Anubha and Tandon, Poonam and Ayala, A P and Jain, Sudha}, biburl = {https://www.bibsonomy.org/bibtex/22f750ab7155449f1e3fc7eafa3aace11/ppgfis_ufc_br}, doi = {10.1016/j.vibspec.2010.08.001}, interhash = {c2b94d2a615f91f890ea2f67c9b69ebb}, intrahash = {2f750ab7155449f1e3fc7eafa3aace11}, issn = {0924-2031}, journal = {VIBRATIONAL SPECTROSCOPY}, keywords = {Ab DFT Electrostatic IR; Raman Vibrational calculations} initio; potential spectroscopy; study; surface; {Boldine;}, note = {3rd International Conference on Perspectives in Vibrational Spectroscopy (ICOPVS-2010), Banaras Hindu Univ, Varanasi, INDIA, FEB 21-24, 2010}, number = {1, SI}, pages = {82-88}, publisher = {ELSEVIER SCIENCE BV}, pubstate = {published}, timestamp = {2022-05-23T20:00:14.000+0200}, title = {Solid state characterization of an antioxidant alkaloid boldine using vibrational spectroscopy and quantum chemical calculations}, tppubtype = {article}, volume = 56, year = 2011 }