Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives

Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives

For some synthesized coumarin derivatives, 1H and 13C NMR isotropic chemical shifts and some other molecular properties were calculated using density functional theory. The calculations yield reliable results, that are in good correlation with experimental data. This is a good basis for the...

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Main Authors: Špirtović-Halilović Selma, Salihović Mirsada, Trifunović Snežana, Roca Sunčica, Veljović Elma, Osmanović Amar, Vinković Marijana, Završnik Davorka
Format: Article
Language:English
Published: Serbian Chemical Society 2014-01-01
Series:Journal of the Serbian Chemical Society
Subjects:
NMR spectra
Spartan 10 software
quantum chemistry
chemical shifts
Online Access:http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391400023S.pdf
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spelling doaj-e7774b8f6241435b8f65f921d7c9f0a52020-11-24T23:53:25ZengSerbian Chemical Society Journal of the Serbian Chemical Society0352-51391820-74212014-01-0179111405141110.2298/JSC140221023S0352-51391400023SDensity functional theory: 1H and 13C-NMR spectra of some coumarin derivativesŠpirtović-Halilović Selma0Salihović Mirsada1Trifunović Snežana2Roca Sunčica3Veljović Elma4Osmanović Amar5Vinković Marijana6Završnik Davorka7University of Sarajevo, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo, Faculty of Pharmacy, Department of Organic Chemistry, Sarajevo, Bosnia and HerzegovinaUniversity of Belgrade, Faculty of Chemistry, Belgrade, SerbiaRuđer Bošković Institute, NMR Centre, Zagreb, CroatiaUniversity of Sarajevo, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Sarajevo, Bosnia and HerzegovinaUniversity of Sarajevo, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Sarajevo, Bosnia and HerzegovinaRuđer Bošković Institute, NMR Centre, Zagreb, CroatiaUniversity of Sarajevo, Faculty of Pharmacy, Department of Pharmaceutical Chemistry, Sarajevo, Bosnia and HerzegovinaFor some synthesized coumarin derivatives, 1H and 13C NMR isotropic chemical shifts and some other molecular properties were calculated using density functional theory. The calculations yield reliable results, that are in good correlation with experimental data. This is a good basis for the collaboration between experimentalists and quantum chemists.http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391400023S.pdfNMR spectraSpartan 10 softwarequantum chemistrychemical shifts
collection DOAJ
language English
format Article
sources DOAJ
author Špirtović-Halilović Selma
Salihović Mirsada
Trifunović Snežana
Roca Sunčica
Veljović Elma
Osmanović Amar
Vinković Marijana
Završnik Davorka
spellingShingle Špirtović-Halilović Selma
Salihović Mirsada
Trifunović Snežana
Roca Sunčica
Veljović Elma
Osmanović Amar
Vinković Marijana
Završnik Davorka
Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives
Journal of the Serbian Chemical Society
NMR spectra
Spartan 10 software
quantum chemistry
chemical shifts
author_facet Špirtović-Halilović Selma
Salihović Mirsada
Trifunović Snežana
Roca Sunčica
Veljović Elma
Osmanović Amar
Vinković Marijana
Završnik Davorka
author_sort Špirtović-Halilović Selma
title Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives
title_short Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives
title_full Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives
title_fullStr Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives
title_full_unstemmed Density functional theory: 1H and 13C-NMR spectra of some coumarin derivatives
title_sort density functional theory: 1h and 13c-nmr spectra of some coumarin derivatives
publisher Serbian Chemical Society
series Journal of the Serbian Chemical Society
issn 0352-5139
1820-7421
publishDate 2014-01-01
description For some synthesized coumarin derivatives, 1H and 13C NMR isotropic chemical shifts and some other molecular properties were calculated using density functional theory. The calculations yield reliable results, that are in good correlation with experimental data. This is a good basis for the collaboration between experimentalists and quantum chemists.
topic NMR spectra
Spartan 10 software
quantum chemistry
chemical shifts
url http://www.doiserbia.nb.rs/img/doi/0352-5139/2014/0352-51391400023S.pdf
work_keys_str_mv AT spirtovichalilovicselma densityfunctionaltheory1hand13cnmrspectraofsomecoumarinderivatives
AT salihovicmirsada densityfunctionaltheory1hand13cnmrspectraofsomecoumarinderivatives
AT trifunovicsnezana densityfunctionaltheory1hand13cnmrspectraofsomecoumarinderivatives
AT rocasuncica densityfunctionaltheory1hand13cnmrspectraofsomecoumarinderivatives
AT veljovicelma densityfunctionaltheory1hand13cnmrspectraofsomecoumarinderivatives
AT osmanovicamar densityfunctionaltheory1hand13cnmrspectraofsomecoumarinderivatives
AT vinkovicmarijana densityfunctionaltheory1hand13cnmrspectraofsomecoumarinderivatives
AT zavrsnikdavorka densityfunctionaltheory1hand13cnmrspectraofsomecoumarinderivatives
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