Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione
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 metho...
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| Format: | Article |
| Language: | English |
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Wiley
2013-01-01
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| Series: | Journal of Spectroscopy |
| Online Access: | http://dx.doi.org/10.1155/2013/937915 |
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| author | Anoop kumar Pandey Apoorva Dwivedi Neeraj Misra |
| author_facet | Anoop kumar Pandey Apoorva Dwivedi Neeraj Misra |
| author_sort | Anoop kumar Pandey |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-278456dea48e4549b7429c38f7e0ff0d |
| institution | Kabale University |
| issn | 2314-4920 2314-4939 |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Spectroscopy |
| spelling | doaj-art-278456dea48e4549b7429c38f7e0ff0d2025-02-03T05:59:01ZengWileyJournal of Spectroscopy2314-49202314-49392013-01-01201310.1155/2013/937915937915Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-CyclobutanedioneAnoop kumar Pandey0Apoorva Dwivedi1Neeraj Misra2Department of Physics, University of Lucknow, B 981, Sector-A, Mahanagar, Lucknow 226007, IndiaDepartment of Physics, University of Lucknow, B 981, Sector-A, Mahanagar, Lucknow 226007, IndiaDepartment of Physics, University of Lucknow, B 981, Sector-A, Mahanagar, Lucknow 226007, IndiaFor 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.http://dx.doi.org/10.1155/2013/937915 |
| spellingShingle | Anoop kumar Pandey Apoorva Dwivedi Neeraj Misra Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione Journal of Spectroscopy |
| title | Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione |
| title_full | Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione |
| title_fullStr | Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione |
| title_full_unstemmed | Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione |
| title_short | Quantum Mechanical Study on the Structure and Vibrational Spectra of Cyclobutanone and 1,2-Cyclobutanedione |
| title_sort | quantum mechanical study on the structure and vibrational spectra of cyclobutanone and 1 2 cyclobutanedione |
| url | http://dx.doi.org/10.1155/2013/937915 |
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