Open AccessStructural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation
Author(s) -
Meryem Evecen
Publication year - 2018
Publication title -
sakarya university journal of science
Language(s) - Turkish
Resource type - Journals
eISSN - 2147-835X
pISSN - 1301-4048
DOI - 10.16984/saufenbilder.334104
Subject(s) - natural bond orbital , electronegativity , dipole , molecule , hyperpolarizability , computational chemistry , molecular orbital , chemistry , molecular vibration , molecular physics , crystallography , density functional theory , polarizability , organic chemistry
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.
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