Molecular structure and vibrational spectroscopic analysis of an
antiplatelet drug; clopidogrel hydrogen sulphate (form 2) - A combined
experimental and quantum chemical approach
Clopidogrel hydrogen sulphate which belongs to a class of medicine
called antiplatelet drugs. Chemically it is methyl
(+)-(S)-alpha-(2-chlorophenyl)-4,5,6,7-tetrahydrothieno 3,2-c
pyridine-5-acetate hydrogen sulphate having the empirical formula
C16H17CINO2S.HSO4 and molecular mass 321.82 g/mol. The present study is
confined to vibrational spectroscopy of the polymorph identified as form
2 of the clopidogrel hydrogen sulphate. The vibrational analysis of
clopidogrel hydrogen sulphate salt (form 2) considering separately the
two counterions has been performed. We also report a theoretical and
experimental study of the molecular conformation and vibrational
dynamics of the independent moieties of the clopidogrel hydrogen
sulphate salt. The equilibrium geometry, harmonic vibrational
frequencies, infrared intensities and activities of Raman scattering
were calculated by ab initio Hartree-Fock and density functional theory
employing B3LYP with complete relaxation in the potential energy surface
using 6-311++G(d,p) basis set. The calculated wavenumbers after a proper
scaling show a very good agreement with the observed values. A complete
vibrational assignment is provided for the observed Raman and infrared
spectra of clopidogrel hydrogen sulphate form 2. (C) 2009 Elsevier B.V.
All rights reserved.
%0 Journal Article
%1 WOS:000274673100016
%A Srivastava, Anubha
%A Mishra, Soni
%A Tandon, Poonam
%A Patel, Sarasvatkumar
%A Ayala, A P
%A Bansal, A K
%A Siesler, H W
%C PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
%D 2010
%I ELSEVIER SCIENCE BV
%J JOURNAL OF MOLECULAR STRUCTURE
%K Ab DFT IR; Raman Vibrational calculations} hydrogen initio; spectroscopy; study; sulphate; {Clopidogrel
%N 1-3
%P 88-96
%R 10.1016/j.molstruc.2009.11.016
%T Molecular structure and vibrational spectroscopic analysis of an
antiplatelet drug; clopidogrel hydrogen sulphate (form 2) - A combined
experimental and quantum chemical approach
%V 964
%X Clopidogrel hydrogen sulphate which belongs to a class of medicine
called antiplatelet drugs. Chemically it is methyl
(+)-(S)-alpha-(2-chlorophenyl)-4,5,6,7-tetrahydrothieno 3,2-c
pyridine-5-acetate hydrogen sulphate having the empirical formula
C16H17CINO2S.HSO4 and molecular mass 321.82 g/mol. The present study is
confined to vibrational spectroscopy of the polymorph identified as form
2 of the clopidogrel hydrogen sulphate. The vibrational analysis of
clopidogrel hydrogen sulphate salt (form 2) considering separately the
two counterions has been performed. We also report a theoretical and
experimental study of the molecular conformation and vibrational
dynamics of the independent moieties of the clopidogrel hydrogen
sulphate salt. The equilibrium geometry, harmonic vibrational
frequencies, infrared intensities and activities of Raman scattering
were calculated by ab initio Hartree-Fock and density functional theory
employing B3LYP with complete relaxation in the potential energy surface
using 6-311++G(d,p) basis set. The calculated wavenumbers after a proper
scaling show a very good agreement with the observed values. A complete
vibrational assignment is provided for the observed Raman and infrared
spectra of clopidogrel hydrogen sulphate form 2. (C) 2009 Elsevier B.V.
All rights reserved.
@article{WOS:000274673100016,
abstract = {Clopidogrel hydrogen sulphate which belongs to a class of medicine
called antiplatelet drugs. Chemically it is methyl
(+)-(S)-alpha-(2-chlorophenyl)-4,5,6,7-tetrahydrothieno [3,2-c]
pyridine-5-acetate hydrogen sulphate having the empirical formula
C16H17CINO2S.HSO4 and molecular mass 321.82 g/mol. The present study is
confined to vibrational spectroscopy of the polymorph identified as form
2 of the clopidogrel hydrogen sulphate. The vibrational analysis of
clopidogrel hydrogen sulphate salt (form 2) considering separately the
two counterions has been performed. We also report a theoretical and
experimental study of the molecular conformation and vibrational
dynamics of the independent moieties of the clopidogrel hydrogen
sulphate salt. The equilibrium geometry, harmonic vibrational
frequencies, infrared intensities and activities of Raman scattering
were calculated by ab initio Hartree-Fock and density functional theory
employing B3LYP with complete relaxation in the potential energy surface
using 6-311++G(d,p) basis set. The calculated wavenumbers after a proper
scaling show a very good agreement with the observed values. A complete
vibrational assignment is provided for the observed Raman and infrared
spectra of clopidogrel hydrogen sulphate form 2. (C) 2009 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 Mishra, Soni and Tandon, Poonam and Patel, Sarasvatkumar and Ayala, A P and Bansal, A K and Siesler, H W},
biburl = {https://www.bibsonomy.org/bibtex/2cb50f7f0288f7be66c614b0b2311a29e/ppgfis_ufc_br},
doi = {10.1016/j.molstruc.2009.11.016},
interhash = {0a7cf69adb905b892a1ca03173f4f76b},
intrahash = {cb50f7f0288f7be66c614b0b2311a29e},
issn = {0022-2860},
journal = {JOURNAL OF MOLECULAR STRUCTURE},
keywords = {Ab DFT IR; Raman Vibrational calculations} hydrogen initio; spectroscopy; study; sulphate; {Clopidogrel},
number = {1-3},
pages = {88-96},
publisher = {ELSEVIER SCIENCE BV},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Molecular structure and vibrational spectroscopic analysis of an
antiplatelet drug; clopidogrel hydrogen sulphate (form 2) - A combined
experimental and quantum chemical approach},
tppubtype = {article},
volume = 964,
year = 2010
}