TY  - JOUR
T1  - Calculation of the infrared spectrum of 4-Cyanostyrene by Hartree-Fock (HF) and Density Functional Theory (DFT)
AU  - Arıcı, Kani
AU  - Yılmaz, Rafet
PY  - 2020
DA  - December
DO  - 10.32571/ijct.756992
JF  - International Journal of Chemistry and Technology
JO  - Int. J. Chem. Technol.
PB  - Rabia ACEMİOĞLU
WT  - DergiPark
SN  - 2602-277X
SP  - 156
EP  - 161
VL  - 4
IS  - 2
LA  - en
AB  - 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.
KW  - 4-Cyanostyrene
KW  - Harteree-Fock (HF)
KW  - density functional theory (DFT)
KW  - infrared (IR)
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UR  - https://doi.org/10.32571/ijct.756992
L1  - https://dergipark.org.tr/en/download/article-file/1165315
ER  -