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Structural, Vibrational, and Electronic Propertiesof 2,5-Bis(1-Naphthyl)-1,3,4-Oxadiazole:Experimental and Theoretical Investigation   
Yazarlar (2)
Prof. Dr. Emine BABUR ŞAŞ Prof. Dr. Emine BABUR ŞAŞ
Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Mustafa KURT Prof. Dr. Mustafa KURT
Kırşehir Ahi Evran Üniversitesi, Türkiye
Devamını Göster
Özet
This study used both theoretical and experimental methods to examine the structural, vibrational, and electrical characteristics of the 2,5-Bis(1-naphthyl)-1,3,4-oxadiazole (BND) molecule. The vibrational wave numbers, bond lengths, and bond angles of the optimized molecular structure were examined and compared to the experimental results. Plots of the correlation between the recorded FT-IR and FT-Raman spectra and the Density Functional Theory (DFT) computations were created. Furthermore, chemical shift values were theoretically predicted using the GIAO method in THF solvent and NMR spectra were collected; these values demonstrated a satisfactory correlation with the experimental values. The frontier molecular orbitals (HOMO-LUMO) were analyzed to assess the electronic properties, and a sizable energy gap that demonstrated the molecule's stability was discovered. The charge distribution and active spots in the molecule were revealed by 2D contours and molecular electrostatic potential (MEP) surface analysis.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü Ulusal alan endekslerinde (TR Dizin, ULAKBİM) yayınlanan tam makale
Dergi Adı Afyon Kocatepe Üniversitesi Fen ve Mühendislik Bilimleri Dergisi
Dergi ISSN 2149-3367
Dergi Tarandığı Indeksler TR DİZİN
Makale Dili İngilizce
Basım Tarihi 01-2025
Doi Numarası 10.35414/akufemubid.1643029
Makale Linki https://dergipark.org.tr/tr/download/article-file/4623784