- International Journal of Chemistry and Technology
- Vol: 4 Issue: 2
- Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional T...
Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)
Authors : Kani Arici, Rafet Yilmaz
Pages : 156-161
Doi:10.32571/ijct.756992
View : 16 | Download : 9
Publication Date : 2020-12-31
Article Type : Research
Abstract :In this study, the molecular geometry of 4-Cyanostyrene molecule was optimized by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set in the ground state. After the optimization, infrared vibration bands of 4-Cyanostyrene molecule were calculated by using the Hartree–Fock (HF) and density functional theory (DFT/B3LYP) with 6-311G(d,p) basis set. The theoretically calculated vibrational frequencies were multiplied by a scalar factor to correlate to experimental results. These theoretically obtained frequencies were compared exactly with the experimental results of 4-Cyanostyrene. All calculated frequencies were discussed. Finally, the correlation graphs of the theoretical and experimental results were obtained. The results were seen to be quite compatible with each other.Keywords : 4-Cyanostyrene, Harteree-Fock (HF), density functional theory (DFT), infrared (IR)