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 : 44 | Download : 10

Publication Date : 2020-12-31

Article Type : Research Paper

Abstract :In this study, the molecular geometry of 4-Cyanostyrene molecule was optimized by using the Hartree–Fock insert ignore into journalissuearticles values(HF); and density functional theory insert ignore into journalissuearticles values(DFT/B3LYP); with 6-311Ginsert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(HF); and density functional theory insert ignore into journalissuearticles values(DFT/B3LYP); with 6-311Ginsert ignore into journalissuearticles values(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,

ORIGINAL ARTICLE URL