Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione
Joint Authors
Misra, Neeraj
Dwivedi, Apoorva
Pandey, Anoop kumar
Source
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-11, 11 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2012-10-18
Country of Publication
Egypt
No. of Pages
11
Main Subjects
Abstract EN
For 1,2-cyclobutanedione and cyclobutanone, we have carried out a comparative study of different methods like B3LYP, LSDA, and B3PW91 of DFT using 6-31G (d, p) basis set and MP2 method.
On comparing these methods we find that B3PW91 method is closer to the experimental one.
So by using B3PW91 method, we have made a comparative study of their structures, normal mode analysis, and other properties of the two derivatives of cyclobutane.
The molecular HOMO, LUMO composition, their respective energy gaps, and MESP contours/surfaces have also been drawn to explain the activity of 1,2-cyclobutanedione and cyclobutanone.
American Psychological Association (APA)
Pandey, Anoop kumar& Dwivedi, Apoorva& Misra, Neeraj. 2012. Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione. Journal of Spectroscopy،Vol. 2013, no. 2013, pp.1-11.
https://search.emarefa.net/detail/BIM-509709
Modern Language Association (MLA)
Pandey, Anoop kumar…[et al.]. Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione. Journal of Spectroscopy No. 2013 (2013), pp.1-11.
https://search.emarefa.net/detail/BIM-509709
American Medical Association (AMA)
Pandey, Anoop kumar& Dwivedi, Apoorva& Misra, Neeraj. Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione. Journal of Spectroscopy. 2012. Vol. 2013, no. 2013, pp.1-11.
https://search.emarefa.net/detail/BIM-509709
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-509709