Solid state characterization of an antioxidant alkaloid boldine using
vibrational spectroscopy and quantum chemical calculations
A. Srivastava, P. Tandon, A. Ayala, and S. Jain. VIBRATIONAL SPECTROSCOPY, 56 (1, SI):
82-88(2011)3rd International Conference on Perspectives in Vibrational Spectroscopy
(ICOPVS-2010), Banaras Hindu Univ, Varanasi, INDIA, FEB 21-24, 2010.
DOI: 10.1016/j.vibspec.2010.08.001
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.
%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
}