Computational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety

Basit Öğe Kaydı
dc.contributor.authorKarayel, Arzu
dc.date.accessioned2021-11-01T18:18:18Z
dc.date.available2021-11-01T18:18:18Z
dc.date.issued2019
dc.department[Belirlenecek]
dc.description.abstractThe conformational analyses of Calix[4]arenes reveals four different stable structures (conformations); Cone, Partial Cone, 1,2-Alternate and 1,3-Alternate after employing a density functional theory (DFT) computational analysis. Intramolecular Hydrogen Bonds (IHBs) existing Calixarene core cause Cone conformation, supporting to be the best stable state in 1, 2 and 3 compounds. In addition, one needs Natural Bond Orbital (NBO) analyses of current compounds in order to understand nature of these IHBs. Specifically, it has been shown using NBO that the LP *?? interactions for O???O¯H IHBs and the delocalization LP ? ?* for O¯C=O are the major contributions to energy stabilization. Of all conformers of compound 4, Partial Cone has the lowest energy, which can be attributed to devoid of intramolecular hydrogen bond due to the absence of free phenolic groups.
dc.identifier.doi10.17350/HJSE19030000151
dc.identifier.endpage228en_US
dc.identifier.issn2149-2123
dc.identifier.issn2148-4171
dc.identifier.issue3en_US
dc.identifier.startpage223en_US
dc.identifier.urihttps://doi.org10.17350/HJSE19030000151
dc.identifier.urihttps://app.trdizin.gov.tr/makale/TXpReE56Y3dNQT09
dc.identifier.urihttps://hdl.handle.net/11491/8001
dc.identifier.volume6en_US
dc.indekslendigikaynakTR-Dizin
dc.institutionauthorKarayel, Arzu
dc.language.isoen
dc.relation.ispartofHittite Journal of Science and Engineering
dc.relation.publicationcategoryMakale - Ulusal Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subject[No Keywords]en_US
dc.titleComputational Insight into Conformational Rearrangement and Intramolecular-H Bond Analysis of Some Calix[4]Arenes Including Acryloyl Moiety
dc.typeArticle

Dosyalar

Koleksiyon

TR-Dizin İndeksli Yayınlar Koleksiyonu
Makale Koleksiyonu