Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/46718
Title: Synthesis and computational studies on a coumarin derivative: 4-chloromethyl coumarin-7-yl-methacrylate
Authors: Kiraz, Asli Ozturk
Koca, Murat
Kurt, Adnan
Kara, Izzet
Arici, Cengiz
Keywords: Coumarin
Density functional theory
Electronic properties
NBO
NLO
Ab-Initio
Publisher: Elsevier
Abstract: In this article, we report the synthesis, X-ray structure determination, geometric parameters, vibrational frequencies, NMR, and UV spectra of a coumarin derivative titled 4-chloromethyl coumarin-7-yl-methacrylate (CCMA). In the study, the theoretical vibrational frequencies, NMR and UV spectra, and optimized geometric parameters were computed by using density functional theory with the hybrid methods B3LYP/6-31 + G(d,p) basis set. The optimized geometric parameters, vibrational frequencies, and H-1 and C-13 NMR chemical shifts values were contrasted with experimental values of the title molecule. The theoretical vibrational frequencies were found in concordance with the matching experimental data. The electronic properties of the molecule were studied using the molecular frontier orbital energies, ESP surfaces, the natural bond orbital (NBO), and nonlinear optical (NLO) properties. The study findings show that the molecule has nucleophilic regions around O atoms and the transition from the ground state to the first excited state with the electronic absorption peaks at 318.19 nm in gas. In this study, the remarkable electron delocalization occurred between the donor (C4-C5) anti bond and acceptor (C6-C9) anti bond with 249.60 kcal/mol stabilization energy in the title molecule. Calculated NLO parameters show that CCMA can be used as the NLO material. (C) 2022 Elsevier B.V. All rights reserved.
URI: https://doi.org/10.1016/j.molstruc.2022.132702
https://hdl.handle.net/11499/46718
ISSN: 0022-2860
1872-8014
Appears in Collections:Eğitim Fakültesi Koleksiyonu
Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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