@article{article_338939, title={Vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline by Density Functional Theory and ab initio Hartree-Fock calculations}, journal={International Journal of Chemistry and Technology}, volume={1}, pages={24–29}, year={2017}, DOI={10.32571/ijct.338939}, author={Arıcı, Kani}, keywords={4-hydroxy-3-cyano-7-chloro-quinoline,IR,HF,DFT}, abstract={<p class="MsoNormal" style="text-align:justify;"> <span lang="en-us" style="font-size:9pt;color:#333333;background:#FDFDFD;" xml:lang="en-us">The
infrared vibrational spectra of 4-hydroxy-3-cyano-7-chloro-quinoline
(4H3CN7CLQ) molecule in the solid phase were download from the NIST Chemistry
WebBook. In order to calculate the frequency of molecular vibrations the
4H3CN7CLQ molecule was optimized in the HF and DFT theories in the basic case.
All frequencies calculated with HF/6-311G(dp) and DFT/B3LYP/6-311G(dp) were
scaled to 0.9085 and 0.9669, respectively. All calculations were not limited
and performed on a personal computer using GaussView visualization and
GAUSSIAN09 program package. The frequencies values obtained by scaling were
compared with the experimental values one by one. Correlation graphs were drawn
between experimental and theoretical values. However, some modes of vibration
frequencies are also provided. The frequency values obtained from the HF and
DFT methods are seen in good agreement with the experimental data.     </span> <span lang="en-us" style="font-size:9pt;" xml:lang="en-us"> </span> </p> <p> </p>}, number={1}, publisher={Rabia ACEMİOĞLU}