@article{article_334104, title={Structural, Conformational and Spectroscopic Properties of C16H16BrNO3 Schiff-Base Molecule: A Theoretical Investigation}, journal={Sakarya University Journal of Science}, volume={22}, pages={1591–1600}, year={2018}, DOI={10.16984/saufenbilder.334104}, author={Evecen, Meryem}, keywords={Benzylidene,electronic properties,HOMO-LUMO,vibrational frequencies}, abstract={<p class="Abstract">The Schiff- bases compound C <sub>16 </sub>H <sub>16 </sub>BrNO <sub>3 </sub>
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.  </p>}, number={6}, publisher={Sakarya University}