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Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method
Joint Authors
Source
International Journal of Spectroscopy
Issue
Vol. 2014, Issue 2014 (31 Dec. 2014), pp.1-15, 15 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2014-07-09
Country of Publication
Egypt
No. of Pages
15
Main Subjects
Abstract EN
In the present work we have reported the optimized ground state geometry, harmonic vibrational frequencies, NMR chemical shifts, NBO analysis, and molecular electrostatic potential surface map of the title compound using DFT/B3LYP/6-311++G(2d, 2p) level of theory.
We have compared our calculated results with the experimentally obtained values and found that both are in close agreement with each other.
We have used the gauge-invariant atomic orbital (GIAO) approach to calculate the NMR (13C and 1H) chemical shifts using Gaussian 09 package.
TD-DFT (time-dependent DFT) approach has been used to simulate the electronic spectra of the title compound in order to account for excited states.
Other molecular properties such as HOMO-LUMO energies, NBO analysis, and PED distribution analysis have been studied and reported using DFT/B3LYP/6-311++G(2d, 2p) level of theory.
American Psychological Association (APA)
Diwaker, & Gupta, Abhishek Kumar. 2014. Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method. International Journal of Spectroscopy،Vol. 2014, no. 2014, pp.1-15.
https://search.emarefa.net/detail/BIM-502512
Modern Language Association (MLA)
Diwaker, & Gupta, Abhishek Kumar. Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method. International Journal of Spectroscopy No. 2014 (2014), pp.1-15.
https://search.emarefa.net/detail/BIM-502512
American Medical Association (AMA)
Diwaker, & Gupta, Abhishek Kumar. Quantum Chemical and Spectroscopic Investigations of (Ethyl 4 hydroxy-3-((E)-(pyren-1-ylimino)methyl)benzoate) by DFT Method. International Journal of Spectroscopy. 2014. Vol. 2014, no. 2014, pp.1-15.
https://search.emarefa.net/detail/BIM-502512
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-502512