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Schiff-bazli C 16 H 16 BrNO 3 bilesiginin molekuler geometrisi, titresim frekanslari ve elektronik ozellikleri (toplam enerji, dipol moment, elektronegativite, kimyasal sertlik ve yumusaklik)  taban durumunda DFT(B3LYP) metodu kullanilarak incelendi. Ayrica secilen τ(C3-C2-C1-N1) burulma acisi kullanilarak bilesigin konformasyonel analizi yapildi. Molekuler elektrostatik potansiyel (MEP), sinir deger orbital enerjileri ve molekulun NBO analizi Gaussian 09W programi kullanilarak yapildi. Molekulun NLO analizi degerleri bilesigin lineer olmayan optik malzemeler icin uygun olabilecegini gostermistir.

Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme