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 resul… Show more
“…S.6 †. Detailed band assignments for different modes, through comparisons with similar compounds, are given in Table S.3 † 31–35.…”
Section: Resultsmentioning
confidence: 99%
“…† Detailed band assignments for different modes, through comparisons with similar compounds, are given in Table S.3. † [31][32][33][34][35] The bands observed at 2968 cm −1 in the IR spectra is associated with the asymmetric stretching vibration of CH 3 . However, the band located at 2867 cm −1 is assigned to the symmetric stretching vibrations of CH 3 .…”
“…S.6 †. Detailed band assignments for different modes, through comparisons with similar compounds, are given in Table S.3 † 31–35.…”
Section: Resultsmentioning
confidence: 99%
“…† Detailed band assignments for different modes, through comparisons with similar compounds, are given in Table S.3. † [31][32][33][34][35] The bands observed at 2968 cm −1 in the IR spectra is associated with the asymmetric stretching vibration of CH 3 . However, the band located at 2867 cm −1 is assigned to the symmetric stretching vibrations of CH 3 .…”
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