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

Year 2018, Volume: 22 Issue: 6, 1591 - 1600, 01.12.2018

Meryem Evecen

https://doi.org/10.16984/saufenbilder.334104

Cited By: 2

Abstract

 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.

Keywords

Benzidin, elektronik özellikler, HOMO-LUMO, titreşim frekansları

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

Abstract

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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