Yıl 2018, Cilt 22, Sayı 6, Sayfalar 1591 - 1600 2018-12-01

Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation
Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme

Meryem Evecen [1]

184 191

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. 

 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.

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Birincil Dil en
Konular Fizik, Uygulamalı
Yayımlanma Tarihi December 2018
Dergi Bölümü Araştırma Makalesi
Yazarlar

Yazar: Meryem Evecen
Kurum: AMASYA ÜNİVERSİTESİ
Ülke: Turkey


Bibtex @araştırma makalesi { saufenbilder334104, journal = {Sakarya University Journal of Science}, issn = {1301-4048}, eissn = {2147-835X}, address = {Sakarya Üniversitesi}, year = {2018}, volume = {22}, pages = {1591 - 1600}, doi = {10.16984/saufenbilder.334104}, title = {Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation}, key = {cite}, author = {Evecen, Meryem} }
APA Evecen, M . (2018). Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation. Sakarya University Journal of Science, 22 (6), 1591-1600. DOI: 10.16984/saufenbilder.334104
MLA Evecen, M . "Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation". Sakarya University Journal of Science 22 (2018): 1591-1600 <http://www.saujs.sakarya.edu.tr/issue/31266/334104>
Chicago Evecen, M . "Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation". Sakarya University Journal of Science 22 (2018): 1591-1600
RIS TY - JOUR T1 - Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation AU - Meryem Evecen Y1 - 2018 PY - 2018 N1 - doi: 10.16984/saufenbilder.334104 DO - 10.16984/saufenbilder.334104 T2 - Sakarya University Journal of Science JF - Journal JO - JOR SP - 1591 EP - 1600 VL - 22 IS - 6 SN - 1301-4048-2147-835X M3 - doi: 10.16984/saufenbilder.334104 UR - http://dx.doi.org/10.16984/saufenbilder.334104 Y2 - 2018 ER -
EndNote %0 Sakarya University Journal of Science Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation %A Meryem Evecen %T Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation %D 2018 %J Sakarya University Journal of Science %P 1301-4048-2147-835X %V 22 %N 6 %R doi: 10.16984/saufenbilder.334104 %U 10.16984/saufenbilder.334104
ISNAD Evecen, Meryem . "Schiff Bazlı C16H16BrNO3 Molekülünün Yapısal, Konformasyonel ve Spektoskopik Özellikleri: Teorik İnceleme". Sakarya University Journal of Science 22 / 6 (Aralık 2018): 1591-1600. http://dx.doi.org/10.16984/saufenbilder.334104