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• W1981403950 abstract "Raman (3200–10 cm−1) and infrared (3200–20 cm−1) spectra were recorded for the fluid and solid phases of trans-1-bromobut-2-ene (crotyl bromide), trans-CH3CHCHCH2BR, and a complete vibrational assignment is proposed. The fundamental asymmetric torsion for the more stable gauche conformer was observed in the far-infrared spectrum of the gas as a hybrid band centered at 75.0 cm−1. The enthalpy difference between the gauche and syn conformers is estimated to be 434 ± 111 cm−1 (1.24 ± 0.32 kcal mol−1) in the gas phase from the relative intensities of the Raman lines utilizing the differences in the Raman activities from the ab initio calculations with the RHF/STO-3G* basis set. The enthalpy difference was determined experimentally for the liquid from the relative intensities of the C–Br stretches as a function of temperature. The determined value is 370 ± 77 cm−1 (1.06 ± 0.22 kcal mol−1) with the gauche conformer the more stable form. A reasonable range of values was obtained for the coefficients of the potential function governing internal rotation about the CC bond. The three-fold barrier governing internal rotation of the CH3 group was determined from the far-infrared spectrum of the gas. All of these data are compared to the corresponding quantities obtained from ab initio Hartree–Fock gradient calculations employing the RHF/STO-3G* and RHF/LANL1DZ basis sets. Additionally, complete equilibrium geometries were determined for both rotamers. The results are discussed and compared with the corresponding quantities for some similar molecules." @default.
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• W1981403950 date "1993-11-01" @default.
• W1981403950 modified "2023-10-18" @default.
• W1981403950 title "Raman and infrared spectra, conformational stability, barriers to internal rotation, vibrational assignment and ab initio calculations of trans-1-bromobut-2-ene" @default.
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• W1981403950 doi "https://doi.org/10.1002/jrs.1250241102" @default.
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