Electrochemical and spectroscopic characteristics of p-acryloyloxybenzoyl chloride and p-acryloyloxybenzoic acid and antimicrobial activity of organic compounds

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dc.authorid0000-0002-9244-026Xen_US
dc.authorid0000-0002-5177-3703en_US
dc.authorid0000-0002-4214-9159en_US
dc.contributor.authorÇakır, İbrahim
dc.contributor.authorSoykan, Uğur
dc.contributor.authorÇetin, Sedat
dc.contributor.authorKaraboğa, Fırat
dc.contributor.authorZalaoğlu, Yusuf
dc.contributor.authorDoğruer, Musa
dc.contributor.authorTerzioğlu, Cabir
dc.contributor.authorYıldırım, Gürcan
dc.date.accessioned2021-06-23T19:35:19Z
dc.date.available2021-06-23T19:35:19Z
dc.date.issued2014
dc.departmentBAİBÜ, Mühendislik Fakültesi, Gıda Mühendisliği Bölümüen_US
dc.description.abstractThe purpose of this multidisciplinary work is to characterize title compounds, p-acryloyloxybenzoyl chloride (ABC) and p-acryloyloxybenzoic acid (ABA) by means of experimental and theoretical evidences. As experimental research, Fourier transformation-infrared spectra (in the region 400-4000 cm(-1)) and nuclear magnetic resonance (NMR) chemical shifts (with a frequency of 400 MHz) are examined for spectroscopic properties belonging to the new synthesized compounds. Moreover, the compounds are investigated for antimicrobial activity against various microorganisms (Gram-positive and Gram-negative) by means of the visual inhibition zone technique on the agar media. The experimental results observed indicate that ABA exhibits more powerful inhibitors of microorganisms due to the presence of the hydroxyl group leading to higher reactive system, one of the most striking features of the paper. As for the theoretical studies, the optimized molecular structures, vibrational frequencies, corresponding vibrational spectra interpreted with the aid of normal coordinate analysis based on scaled density functional force field, atomic charges, thermodynamic properties at different temperature, H-1 NMR chemical shifts by way of density functional theory (DFT) with the standard (B3LYP) methods at 6-311G++(d,p) basis set combination for the first time. According to findings, the 1H NMR chemical shifts and vibrational frequencies are obtained to be in good agreement with the suitable experimental results. Thus, it would be more precise to say that the calculation level chosen is powerful approach for understanding in the identification of the molecules investigated. At the same time, we determine the electrochemical characteristics belonging to the samples via the simulation of translation energy (HOMO LUMO), molecular electrostatic potential (MEP) and electrostatic potential (ESP) investigations. It is observed that the strong intra-molecular charge transfer (ICT) appears between the donor and acceptor in the both compounds (especially ABA) due to the existence of the strong electronic donating groups and effective pi-pi* conjugated segments with high electronic donor ability for the electrophilic attack (intermolecular interactions). (C) 2014 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.saa.2014.04.180
dc.identifier.endpage513en_US
dc.identifier.issn1386-1425
dc.identifier.issn1873-3557
dc.identifier.pmid24892528en_US
dc.identifier.scopus2-s2.0-84901833847en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.startpage502en_US
dc.identifier.urihttps://doi.org/10.1016/j.saa.2014.04.180
dc.identifier.urihttps://hdl.handle.net/20.500.12491/7762
dc.identifier.volume132en_US
dc.identifier.wosWOS:000340330800060en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.institutionauthorÇakır, İbrahim
dc.institutionauthorSoykan, Uğur
dc.institutionauthorÇetin, Sedat
dc.institutionauthorKaraboğa, Fırat
dc.institutionauthorZalaoğlu, Yusuf
dc.institutionauthorDoğruer, Musa
dc.institutionauthorTerzioğlu, Cabir
dc.institutionauthorYıldırım, Gürcan
dc.language.isoenen_US
dc.publisherPergamon-Elsevier Science Ltden_US
dc.relation.ispartofSpectrochimica Acta Part A-Molecular And Biomolecular Spectroscopyen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectABAen_US
dc.subjectABCen_US
dc.subjectB3LYPen_US
dc.subjectICTen_US
dc.subjectAntimicrobial activityen_US
dc.titleElectrochemical and spectroscopic characteristics of p-acryloyloxybenzoyl chloride and p-acryloyloxybenzoic acid and antimicrobial activity of organic compoundsen_US
dc.typeArticleen_US

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