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

Schiff-bazlı C16H16BrNO3 bileşiğinin moleküler geometrisi, titreşim frekansları ve elektronik özellikleri(toplam enerji, dipol moment, elektronegativite, kimyasal sertlik ve yumuşaklık) taban durumunda DFT(B3LYP) metodu kullanılarak incelendi. Ayrıca seçilen τ(C3-C2-C1-N1) burulma açısı kullanılarak bileşiğin konformasyonel analizi yapıldı. Moleküler elektrostatik potansiyel (MEP), sınır değer orbital enerjileri ve molekülün NBO analizi Gaussian 09W programı kullanılarak yapıldı. Molekülün NLO analizi değerleri bileşiğin lineer olmayan optik malzemeler için uygun olabileceğini göstermiştir.

Anahtar Kelimeler:

Benzidin, elektronik özellikler, HOMO-LUMO, titreşim frekansları

Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation

The Schiff- bases compound C16H16BrNO3 molecular geometry, vibrational frequencies and electronic properties(total energy, dipole moment, electronegativity, chemical hardness and softness) were investigated using DFT(B3LYP) method. Besides, the conformational analysis was made with respect to selected degrees of torsional freedom τ(C3-C2-C1-N1)torsional. Molecular electrostatic potential (MEP), frontier molecular orbital energies and NBO analysis of molecule have been performed by using Gaussian 09W program. The NLO analysis indicates that this molecule can be evaluated as an attractive object for nonlinear optical material studies.

Keywords:

Benzylidene, electronic properties, HOMO-LUMO, vibrational frequencies,

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