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

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

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 d...

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Bibliographic Details
Main Author: Meryem Evecen
Format: Article
Language:English
Published: Sakarya University 2018-12-01
Series:Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
Subjects:
benzidin
elektronik özellikler
homo-lumo
titreşim frekansları
benzylidene
electronic properties
vibrational frequencies
Online Access:https://dergipark.org.tr/tr/download/article-file/444901
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Summary: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.
ISSN:2147-835X

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