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Theoretical and experimental investigation of NMR, IR and UV-visible spectra of hydroxyl-substituted-4-chloromethylcoumarin derivatives
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Document Title
Theoretical and experimental investigation of NMR, IR and UV-visible spectra of hydroxyl-substituted-4-chloromethylcoumarin derivatives
Author
Loarueng C., Boekfa B., Jarussophon S., Pongwan P., Kaewchangwat N., Suttisintong K., Jarussophon N.
Name from Authors Collection
Scopus Author ID
56940723100
Scopus Author ID
57197730706
Affiliations
Department of Chemistry, Faculty of Liberal Arts and Science, Kasetsart University, Kamphaeng Saen Campus, Nakhon Pathom, 73140, Thailand; National Nanotechnology Center, National Science and Technology Development Agency, 130 Thailand Science Park, Paholyothin Road, Klong Luang, Pathumthani, 12120, Thailand
Type
Article
Source Title
Arkivoc
ISSN
15517004
Year
2019
Volume
2019
Issue
6
Open Access
Gold
Publisher
Arkat
DOI
10.24820/ark.5550190.p010.982
Format
Abstract
UV-Visible, FTIR and NMR experimental and theoretical spectral results have been compared for five substituted-4-chloromethylcoumarin derivatives (6-OH, 7-OH, 6,7-di-OH, 7,8-di-OH and 5,7-di-OH-substituted-4-chloromethylcoumarins). The theoretical investigation was conducted using density functional theory (DFT), namely the M06-2X functional form with 6-311+G(2df,2p) basis set. The 13C-NMR and 1H-NMR chemical shifts, vibrational spectra and molecular orbitals of the excited states were calculated based on their optimized geometries. The calculated values were found to have close agreement with the experimental values. The theoretical data are useful and could be important in the proper selection of compounds as intermediates for different chemical applications and modifications. © ARKAT USA, Inc
Keyword
Coumarins | Density functional theory | DFT | FTIR | HOMO-LUMO | MO theory | NMR | UV-Visible
Industrial Classification
Knowledge Taxonomy Level 1
Knowledge Taxonomy Level 2
Knowledge Taxonomy Level 3
Funding Sponsor
Graduate School, Kasetsart University
License
CC BY
Rights
Author
Publication Source
Scopus
Note
Full text