Synthesis, crystal structure, Hirshfeld surface analyses, and DFT studies of ( S )-2-(3,5-di- tert- butyl-4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one

Basit Öğe Kaydı
dc.authoridGurbanov, Atash/0000-0003-1415-8012
dc.authoridCisterna, Jonathan/0000-0001-5952-7083
dc.contributor.authorKhalilov, Ali N.
dc.contributor.authorCisterna, Jonathan
dc.contributor.authorCardenas, Alejandro
dc.contributor.authorTuzun, Burak
dc.contributor.authorErkan, Sultan
dc.contributor.authorV. Gurbanov, Atash
dc.contributor.authorBrito, Ivan
dc.date.accessioned2024-10-26T18:11:32Z
dc.date.available2024-10-26T18:11:32Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractAn important finding is that the ketalization of 2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2en-1-one in the presence of amine has been presented. The structure of obtained 2-(3,5-di-tert-butyl-4hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one is fully characterized by IR, MS, 1 H, 13 C NMR spectrometry, as well as X-ray diffractometry. Experimental spectrum values of the molecule were compared with experimental data. Optimized structures of the molecule were obtained on the B3LYP, HF, M062X methods and 6 - 31 ++ G (d,p) basis set. Additionally, Hirshfeld surface analyses was performed in order to obtain information about the interactions in the crystal packing.
dc.description.sponsorshipFundacao para a Ciencia e a Tecnologia (FCT) (Portugal) [UIDB/00100/2020, UIDP/00100/2020, LA/P/0056/2020]; Instituto Superior Tecnico [DL 57/2016, L57/2017, IST-ID/110/2018]
dc.description.sponsorshipThe authors acknowledge Vicerrectoria de investigacion, Innovacion y Postgrado (VRIIP-UA), Direccion de Gestion de la investigacion (DGI- UA) of the Universidad de Antofagasta (Chile), At Vicerrectoria de Investigacion y Desarrollo Tecnologico (VRIDT-UCN), Direccion de Investigacion y Analisis de la Produccion Cientifica (DIAPC-UCN) of the Universidad Catolica del Norte, Chile, UNEC and Baku State University (Azerbaijan). This work has been supported by the Fundacao para a Ciencia e a Tecnologia (FCT) (Portugal), projects UIDB/00100/2020 (DOI: 10.54499/UIDB/00100/2020, UIDP/00100/2020 (DOI: 10.54499/UIDP/00100/2020) and LA/P/0056/2020 (DOI: 10.54499/ LA/P/0056/2020) of Centro de Quimica Estrutural. A.V.G. is grateful to FCT and Instituto Superior Tecnico (DL 57/2016 and L57/2017 Programs, Contract no: IST-ID/110/2018). The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources, Turkiye).
dc.identifier.doi10.1016/j.molstruc.2024.138652
dc.identifier.issn0022-2860
dc.identifier.issn1872-8014
dc.identifier.scopus2-s2.0-85194755195
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2024.138652
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30721
dc.identifier.volume1313
dc.identifier.wosWOS:001249077000001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectKetal
dc.subjectHirshfeld surface analyses
dc.subjectX-ray diffraction
dc.subjectTopology
dc.subjectEnergy framework
dc.titleSynthesis, crystal structure, Hirshfeld surface analyses, and DFT studies of ( S )-2-(3,5-di- tert- butyl-4-hydroxyphenyl)-3,3-diethoxy-1-phenylpropan-1-one
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu