Infrared and theoretical calculations in 2-halocycloheptanones conformational analysis

TC Rozada, GF Gauze, DC Favaro, R Rittner…

文献索引：Rozada, Thiago C.; Gauze, Gisele F.; Favaro, Denize C.; Rittner, Roberto; Basso, Ernani A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2012 , vol. 94, p. 277 - 287

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被引用次数: 5

摘要

2-Halocycloheptanones (Halo= F, Cl, Br and I) were synthesized and their conformational analysis was performed through infrared spectroscopy data. The corresponding conformers geometries and energies were obtained by theoretical calculations at B3LYP/aug-cc-pVDZ level of theory in the isolated state and in solution. It was observed, by both approaches, that the conformational preferences were very sensitive to the solvent polarity, since its ...