The vibrational spectrum of anisole

Balfour, Walter J.

doi:10.1016/0584-8539(83)80019-1

Cited by 85 publications

(44 citation statements)

References 10 publications

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“…The vibrational wavenumbers at 235 and 143 cm −1 in FT‐Raman are assigned to the CH 3 in‐plane bending vibration and the out‐of‐plane bending vibration respectively. The OCH 3 vibration mode is assigned at ∼1040 cm −1 for anisole32 and in the region of 1000–1100 cm −1 for anisole and its derivatives 33–36. This mode is assigned at 1026, 909 and 995 cm −1 for o ‐, m ‐ and p ‐methoxy benzaldehydes, respectively.…”

Section: Resultsmentioning

confidence: 94%

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Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT‐Raman) first‐order hyperpolarizability and HOMO–LUMO analysis of 4‐methoxy‐2‐methyl benzoic acid

Meganathan

Sebastian

Kurt

et al. 2010

J Raman Spectroscopy

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Vibrational spectral analysis was carried out for 4-methoxy-2-methyl benzoic acid (4M2MBA) by using Fourier transform infrared (FT-IR) (solid, gas phase) and FT-Raman spectroscopy in the range of 400-4000 and 10-3500 cm −1 respectively. The effects of molecular association through O-H· · ·O hydrogen bonding have been described by the single dimer structure. The theoretical computational density functional theory (DFT) and Hatree-Fock (HF) method were performed at 6-311++G(d,p) levels to derive the equilibrium geometry, vibrational wavenumbers, infrared intensities and Raman scattering activities. The scaled theoretical wavenumbers were also shown to be in good agreement with experimental data. The first-order hyperpolarizability (β 0 ) of this novel molecular system and related properties (β, α 0 and α) of 4M2MBA are calculated using the B3LYP/cc-pvdz basis set, based on the finite-field approach. A detailed interpretation of the infrared and Raman spectra of 4M2MBA is reported. The theoretical spectrograms for FT-IR and FT-Raman spectra of the title molecule were also constructed and compared with the experimental one.

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Section: Resultsmentioning

confidence: 94%

“…The torsional mode of the OCH 3 group was observed for anisole at 100 cm −1 by some workers 40–42. Balafour32 assigned this mode at 82 cm −1 , and Lakshmaiah and Rao34 calculated this mode to be at 58 cm −1 for anisole. This mode at 54 cm −1 in FT‐Raman is assigned to the OCH 3 torsional mode in our title molecule.…”

Section: Resultsmentioning

confidence: 99%

Molecular structure, spectroscopic (FTIR, FTIR gas phase, FT‐Raman) first‐order hyperpolarizability and HOMO–LUMO analysis of 4‐methoxy‐2‐methyl benzoic acid

Meganathan

Sebastian

Kurt

et al. 2010

J Raman Spectroscopy

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“…The calculated (Table 2) and experimentally observed (Fig. 3) three¸(CH 3 ) stretching modes for 4'-MePTB also correlate with the corresponding¸a s (CH 3 ) and¸s(CH 3 ) frequencies of anysol [9]. …”

Section: Vibrational Assignment Of Ptb 4'-cnptb and 4'-meptbmentioning

confidence: 74%

Ab initio and infrared spectral study of 4′-substituted phenylthiolbenzoates

Ivanova

Arnaudov

2003

Open Chemistry

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The geometry of the 4'-cyano -(4'-CNPTB) and the 4'-methoxy -(4'-MePTB) phenylthiolbenzoates were obtained by ab initio calculations employing 6-31G basis set at Hartee-Fock level of theory. The results predict an extended form of the molecules and torsional angle between the phenyl rings at 90.85(6) 0 and 90.87(3) 0 , respectively. On the basis of vibrational analysis the frequency assignment was carried out. The calculated frequencies were compared with the experimental IR spectral data in carbon tetrachloride, carbon disul de solutions and in solid state.

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“…For comparison, the B3LYP/6-311++G(2d,2p) spectrum is presented in this figure as well showing good agreement with the experimental one. The assignment of the observed bands supported by the results of the performed potential energy distribution (PED) analysis and literature data [14][15][16] is gathered in Table S1 (Supplementary material).…”

Section: Infrared Spectra Of Matrix Isolated Anisolementioning

confidence: 98%