![](/images/graphics-bg.png)
Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study
Joint Authors
Tetteh, Samuel
Zugle, Ruphino
Quashie, Andrews
Adotey, John Prosper Kwaku
Source
Issue
Vol. 2018, Issue 2018 (31 Dec. 2018), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2018-10-09
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
The electronic spectra of phenol, 2-chlorophenol, 2-aminophenol, and 2-nitrophenol have been studied both experimentally and computationally.
The effect of the substituents on the solvatochromic behavior of the phenols were investigated in polar protic (methanol) and aprotic (dimethyl sulfoxide (DMSO)) solvents.
The spectra of 2-nitrophenol recorded the highest red shift in methanol.
The observed spectral changes were investigated computationally by means of density functional theory (DFT) methods.
The gas phase compounds were fully optimized using B3LYP functionals with 6-31++G(d,p) bases set.
The effects of the substituents on the electron distribution in the σ-bonds as well as the natural charge on the constituent atoms were analyzed by natural bond orbital (NBO) and natural population analysis (NPA).
Second-order perturbation analyses also revealed substantial delocalization of nonbonding electrons on the substituents onto the phenyl ring, thereby increasing its electron density.
Full interaction map (FIM) also showed regions of varying propensities for hydrogen and halogen bonding interactions on the phenols.
American Psychological Association (APA)
Tetteh, Samuel& Zugle, Ruphino& Adotey, John Prosper Kwaku& Quashie, Andrews. 2018. Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study. Journal of Spectroscopy،Vol. 2018, no. 2018, pp.1-10.
https://search.emarefa.net/detail/BIM-1202514
Modern Language Association (MLA)
Tetteh, Samuel…[et al.]. Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study. Journal of Spectroscopy No. 2018 (2018), pp.1-10.
https://search.emarefa.net/detail/BIM-1202514
American Medical Association (AMA)
Tetteh, Samuel& Zugle, Ruphino& Adotey, John Prosper Kwaku& Quashie, Andrews. Electronic Spectra of ortho-Substituted Phenols: An Experimental and DFT Study. Journal of Spectroscopy. 2018. Vol. 2018, no. 2018, pp.1-10.
https://search.emarefa.net/detail/BIM-1202514
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1202514