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Braz. J. Phys. vol.34 número1

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Academic year: 2018

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Figure 1. Conformational equilibrium of furfural. The carbonyl group ( − CHO) rotates along the furan ring.
Figure 4. Intermolecular O − O distance ( R OO ) between fur- fur-fural and water calculated as a function of the rotational angle O 4 C 5 C c O c
Figure 6. Hydrogen bonds formed between furfural and chloro- chloro-form (a) and furfural and water (b) along the conchloro-formational  equi-librium.
Table 3. Calculated dipole moments (in debye) of furfural in different media at the MP2/6-31+G(d)

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