Gelişmiş Arama

Basit öğe kaydını göster

dc.contributor.authorEjder, Esengül
dc.contributor.authorOnur, Sultan
dc.contributor.authorYıldırım, Arzu Özek
dc.contributor.authorYıldırım, Muhammet Hakkı
dc.contributor.authorTümer, Ferhan
dc.date.accessioned2023-12-14T06:34:23Z
dc.date.available2023-12-14T06:34:23Z
dc.date.issued2024en_US
dc.identifier.citationEsengül Ejder, Sultan Onur, Arzu Özek Yıldırım, Muhammet Hakkı Yıldırım, Ferhan Tümer, Three novel 1,2,3-triazole-fused compounds: Syntheses, structural and spectroscopic characterizations with molecular modeling, Journal of Molecular Structure, Volume 1299, 2024en_US
dc.identifier.urihttps://hdl.handle.net/20.500.12440/6103
dc.description.abstractIn this study, we report syntheses, structural and spectroscopic characterizations, and molecular modeling of three novel triazole fused compounds: 4-((4-methoxyphenoxy)methyl)-1-(4-methoxyphenyl)-1H-1,2,3-triazole, 1-(4-isopropylphenyl)-4-((4-methoxyphenoxy)methyl)-1H-1,2,3-triazole, and 1-(4-fluorophenyl)-4-((4-methoxyphenoxy)methyl)-1H-1,2,3-triazole. Their molecular structures and intermolecular interactions were elucidated using single-crystal X-ray crystallography. The compounds crystallize in the P-1 and P21/c space groups with weak C−H∙∙∙N and C-H∙∙∙O interactions. Hirshfeld surface analyses revealed the complex network of intermolecular interactions, determining that in all three compounds, an average of 13 % of the packing interactions were due to hydrogen bonds, and an average of 25 % were due to C-H···π interactions. Since the compounds differ from each other by only one substituent (methoxy, isopropyl, and fluorine) in their phenyl ring, their experimental infrared spectra were clarified by comparing them with the calculated ones. NMR spectroscopy was employed to examine the behavior of the compounds in solution. Conformational scans revealed that the energy differences between conformers are low, indicating potential conformations in which compounds could exist in solution. Nonlinear optical properties were calculated to evaluate the potential of the compounds for optical applications, particularly emphasizing the significantly larger values seen for two compounds compared to a reference compound. Finally, molecular electrostatic potential maps were generated to visualize the charge distribution and potential electrophilic and nucleophilic attack regions. © 2023en_US
dc.language.isoengen_US
dc.publisherElsevier B.V.en_US
dc.relation.ispartofJournal of Molecular Structureen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject1,2,3-triazoleen_US
dc.subjectDFTen_US
dc.subjectHirshfelden_US
dc.subjectNMRen_US
dc.subjectXRDen_US
dc.titleView more Three novel 1,2,3-triazole-fused compounds: Syntheses, structural and spectroscopic characterizations with molecular modelingen_US
dc.typearticleen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.departmentMeslek Yüksekokulları, Torul Meslek Yüksekokulu, Tıbbi Hizmetler ve Teknikler Bölümüen_US
dc.authorid0000-0001-5997-1192en_US
dc.identifier.volume1299en_US
dc.contributor.institutionauthorEjder, Esengül
dc.identifier.doi10.1016/j.molstruc.2023.137207en_US


Bu öğenin dosyaları:

DosyalarBoyutBiçimGöster

Bu öğe ile ilişkili dosya yok.

Bu öğe aşağıdaki koleksiyon(lar)da görünmektedir.

Basit öğe kaydını göster