2,5-Bis(1-Naftil)-1,3,4-Oksadiazole'nin Yapı, Titreşim ve Elektronik Özellikleri: Deneysel ve Teorik Araştırma

Yıl 2025, Cilt: 25 Sayı: 5, 1032 - 1039, 01.10.2025

Emine Babur Şaş , Mustafa Kurt

https://doi.org/10.35414/akufemubid.1643029

Öz

Bu çalışmada, 2,5-Bis(1-naftil)-1,3,4-oksadiazol (BND) molekülünün yapısal, titreşim ve elektriksel özellikleri hem teorik hem de deneysel yöntemlerle incelenmiştir. Optimize edilmiş moleküler yapının titreşim dalga sayıları, bağ uzunlukları ve bağ açıları incelenmiş ve deneysel sonuçlarla karşılaştırılmıştır. Kaydedilen FT-IR ve FT-Raman spektrumları ile Yoğunluk Fonksiyonel Teorisi (DFT) hesaplamaları arasındaki korelasyon grafikleri oluşturulmuştur. Ayrıca, kimyasal kayma değerleri THF çözücüsünde GIAO yöntemi kullanılarak teorik olarak tahmin edilmiş ve NMR spektrumları toplanmıştır; bu değerler deneysel değerlerle tatmin edici bir korelasyon göstermiştir. Elektronik özellikleri değerlendirmek için sınır moleküler orbitalleri (HOMO-LUMO) analiz edilmiş ve molekülün kararlılığını gösteren önemli bir enerji boşluğu keşfedilmiştir. Moleküldeki yük dağılımı ve aktif noktalar 2B konturlar ve moleküler elektrostatik potansiyel (MEP) yüzey analizi ile ortaya çıkarılmıştır.

Anahtar Kelimeler

FT-IR , FT-Raman , NMR , HOMO-LUMO , MEP

Proje Numarası

PYO-FEN.4001.14.009

Structural, Vibrational, and Electronic Properties of 2,5-Bis(1-Naphthyl)-1,3,4-Oxadiazole: Experimental and Theoretical Investigation

Öz

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

FT-IR , FT-Raman , NMR , HOMO-LUMO , MEP

Etik Beyan

The authors declare that they comply with all ethical standards.

Destekleyen Kurum

Kırşehir Ahi Evran Üniversitesi

Proje Numarası

PYO-FEN.4001.14.009

Kaynakça

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