TY  - JOUR
T1  - Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation
TT  - Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme
AU  - Evecen, Meryem
PY  - 2018
DA  - December
Y2  - 2018
DO  - 10.16984/saufenbilder.334104
JF  - Sakarya University Journal of Science
JO  - SAUJS
PB  - Sakarya University
WT  - DergiPark
SN  - 2147-835X
SP  - 1591
EP  - 1600
VL  - 22
IS  - 6
LA  - en
AB  - The Schiff- bases compound C16H16BrNO3molecular geometry, vibrational frequencies and electronic properties(total energy, dipole moment,electronegativity, chemical hardness and softness) were investigated usingDFT(B3LYP) method. Besides, the conformational analysis was made with respectto selected degrees of torsional freedom τ(C3-C2-C1-N1)torsional. Molecularelectrostatic potential (MEP), frontier molecular orbital energies and NBO analysis of molecule have been performedby using Gaussian 09W program. The NLO analysis indicates that thismolecule can be evaluated as an attractive object for nonlinear opticalmaterial studies.
KW  - Benzylidene
KW  - electronic properties
KW  - HOMO-LUMO
KW  - vibrational frequencies
N2  - Schiff-bazlı C16H16BrNO3 bileşiğinin moleküler geometrisi, titreşim frekansları veelektronik özellikleri(toplamenerji, dipol moment, elektronegativite, kimyasal sertlik ve yumuşaklık) taban durumunda DFT(B3LYP) metodu kullanılarak incelendi. Ayrıcaseçilen τ(C3-C2-C1-N1) burulma açısı kullanılarak bileşiğin konformasyonel analizi yapıldı.Moleküler elektrostatik potansiyel (MEP), sınır değer orbital enerjileri vemolekülün NBO analizi Gaussian 09Wprogramı kullanılarak yapıldı. Molekülün NLO analizi değerleri bileşiğinlineer olmayan optik malzemeler için uygun olabileceğini göstermiştir.
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UR  - https://doi.org/10.16984/saufenbilder.334104
L1  - https://dergipark.org.tr/en/download/article-file/444901
ER  -