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Density Functional Theory Study on Conformers of Benzoylcholine Chloride
Joint Authors
Karakaya, Mustafa
Ucun, Fatih
Tokatlı, Ahmet
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-09-13
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
The optimized molecular structures and vibrational frequencies and also gauge including atomic orbital (GIAO) 1H and 13C NMR shift values of benzoylcholine chloride [(2-benzoyloxyethyl) trimethyl ammonium chloride] have been calculated using density functional theory (B3LYP) method with 6-31++G(d) basis set.
The comparison of the experimental and calculated infrared (IR), Raman, and nuclear magnetic resonance (NMR) spectra has indicated that the experimental spectra are formed from the superposition of the spectra of two lowest energy conformers of the compound.
So, it was concluded that the compound simultaneously exists in two optimized conformers in the ground state.
Also the natural bond orbital (NBO) analysis has supported the simultaneous exiting of two conformers in the ground state.
The calculated optimized geometric parameters (bond lengths and bond angles) and vibrational frequencies for both the lowest energy conformers were seen to be in a well agreement with the corresponding experimental data.
American Psychological Association (APA)
Karakaya, Mustafa& Ucun, Fatih& Tokatlı, Ahmet. 2012. Density Functional Theory Study on Conformers of Benzoylcholine Chloride. Journal of Spectroscopy،Vol. 2013, no. 2013, pp.1-10.
https://search.emarefa.net/detail/BIM-466546
Modern Language Association (MLA)
Karakaya, Mustafa…[et al.]. Density Functional Theory Study on Conformers of Benzoylcholine Chloride. Journal of Spectroscopy No. 2013 (2013), pp.1-10.
https://search.emarefa.net/detail/BIM-466546
American Medical Association (AMA)
Karakaya, Mustafa& Ucun, Fatih& Tokatlı, Ahmet. Density Functional Theory Study on Conformers of Benzoylcholine Chloride. Journal of Spectroscopy. 2012. Vol. 2013, no. 2013, pp.1-10.
https://search.emarefa.net/detail/BIM-466546
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-466546