Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory
In this work, FT-IR and FT-Raman spectra of 2 acetylamino -5-bromo 4 methyl pyridine were carried out by using DFT/B3LYP method with 6-311++G(d,p) basis set. The geometric parameters and wave numbers were obtained and the complete assignments of fundamental vibrations were performed on the basis of...
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| Published in | Chemical Data Collections Vol. 24; p. 100291 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
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01.12.2019
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| ISSN | 2405-8300 2405-8300 |
| DOI | 10.1016/j.cdc.2019.100291 |
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| Abstract | In this work, FT-IR and FT-Raman spectra of 2 acetylamino -5-bromo 4 methyl pyridine were carried out by using DFT/B3LYP method with 6-311++G(d,p) basis set. The geometric parameters and wave numbers were obtained and the complete assignments of fundamental vibrations were performed on the basis of potential energy distribution (PED) of the vibrational mode, calculated with scaled quantum mechanics (SQM) method. Stability of the molecule arising from the hyper conjugative interaction and charge delocalization has been analyzed with natural bond analysis (NBO). HOMO-LUMO energy calculations have shown the charge transfer within the molecule. Biological activity of the title compound is confirmed from the molecular docking study. Electrophilic and nucleophilic interactions were predicted from the Fukui function calculations.
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| AbstractList | In this work, FT-IR and FT-Raman spectra of 2 acetylamino -5-bromo 4 methyl pyridine were carried out by using DFT/B3LYP method with 6-311++G(d,p) basis set. The geometric parameters and wave numbers were obtained and the complete assignments of fundamental vibrations were performed on the basis of potential energy distribution (PED) of the vibrational mode, calculated with scaled quantum mechanics (SQM) method. Stability of the molecule arising from the hyper conjugative interaction and charge delocalization has been analyzed with natural bond analysis (NBO). HOMO-LUMO energy calculations have shown the charge transfer within the molecule. Biological activity of the title compound is confirmed from the molecular docking study. Electrophilic and nucleophilic interactions were predicted from the Fukui function calculations.
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| ArticleNumber | 100291 |
| Author | Santhy, K.R. Raja, M. Sweetlin, M. Daniel Abraham, Christina Susan Muthu, S. |
| Author_xml | – sequence: 1 givenname: K.R. surname: Santhy fullname: Santhy, K.R. organization: Department of Physics, Rani Anna Government College, Tirunelveli-627008, Tamil Nadu, India – sequence: 2 givenname: M. Daniel surname: Sweetlin fullname: Sweetlin, M. Daniel organization: Department of Physics, St.John's College, Palayamkottai, Tirunelveli-627002, Tamil Nadu, India – sequence: 3 givenname: S. surname: Muthu fullname: Muthu, S. email: mutgee@gmail.com organization: Department of Physics, Aringar Anna Government College, Cheyyar -604 407, Tamil Nadu, India – sequence: 4 givenname: Christina Susan surname: Abraham fullname: Abraham, Christina Susan organization: Department of Physics, Madras Christian College, Chennai - 600059, Tamil Nadu, India – sequence: 5 givenname: M. surname: Raja fullname: Raja, M. organization: Department of Physics, Government Thirumagal Mills College, Vellore - 635803, Tamil Nadu, India |
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| Snippet | In this work, FT-IR and FT-Raman spectra of 2 acetylamino -5-bromo 4 methyl pyridine were carried out by using DFT/B3LYP method with 6-311++G(d,p) basis set.... |
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| SubjectTerms | DFT FT-IR FT-Raman Fukui function Molecular docking NCA |
| Title | Molecular structure, spectroscopic (FT-IR, FT-Raman) studies, Homo–Lumo and Fukui function calculations of 2-Acetyl amino-5-bromo- 4 methyl pyridine by density functional theory |
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