![](/images/graphics-bg.png)
Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MMQM Method
Joint Authors
Misra, Neeraj
Dwivedi, Apoorva
Pandey, Anoop Kumar
Raj, Kanwal
Source
Issue
Vol. 2012, Issue 2012 (31 Dec. 2012), pp.1-12, 12 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-06-03
Country of Publication
Egypt
No. of Pages
12
Main Subjects
Abstract EN
This work deals with the theoretical study on the molecular structure and vibrational spectra of two well-known natural products: lupeol and lupenone.
The spectra were interpreted with the aid of normal mode analysis following full-structure optimization carried out with the hybrid two-level ONIOM (B3LYP/6-31G: PM3) method.
A detailed interpretation of the infrared spectra of Lupeol and Lupenone is also reported in the present work.
The similarities and differences between the vibrational spectra of the two molecules studied have been highlighted.
The scaled theoretical wave numbers are in perfect agreement with the experimental values.
The thermodynamic calculations related to the title compounds were also performed at B3LYP/6-31G: PM3 level of theory.
Quantum chemical calculations have been carried out to understand the dynamical behavior of the bioactive molecules Lupeol and Lupenone.
American Psychological Association (APA)
Dwivedi, Apoorva& Pandey, Anoop Kumar& Raj, Kanwal& Misra, Neeraj. 2012. Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MMQM Method. Journal of Spectroscopy،Vol. 2012, no. 2012, pp.1-12.
https://search.emarefa.net/detail/BIM-998755
Modern Language Association (MLA)
Dwivedi, Apoorva…[et al.]. Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MMQM Method. Journal of Spectroscopy No. 2012 (2012), pp.1-12.
https://search.emarefa.net/detail/BIM-998755
American Medical Association (AMA)
Dwivedi, Apoorva& Pandey, Anoop Kumar& Raj, Kanwal& Misra, Neeraj. Comparative Study of Vibrational Spectra of Two Bioactive Natural Products Lupeol and Lupenone Using MMQM Method. Journal of Spectroscopy. 2012. Vol. 2012, no. 2012, pp.1-12.
https://search.emarefa.net/detail/BIM-998755
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-998755