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The extraction of essential oils is generally carried out by two main techniques: azeotropic distillation (hydrodistillation, hydrodiffusion, and steam distillation) and extraction with solvents. However, these traditional methods are a bit expensive, especially since they are extremely energy and solvent consuming. This work consists in studying two methods of extraction of the essential oils of Rosmarinus officinalis L.: microwave assisted hydrodistillation (MAH) and Clevenger hydrodistillation (CH). Several parameters have been studied: the extraction time, the yield, and the chemical composition of the essential oils as well as the efficiency and cost of each procedure. The results obtained revealed that microwave-assisted hydrodistillation makes it possible to minimize the extraction time of the essential oils in comparison with conventional hydrodistillation. Thus, the same yield of essential oils is obtained for 20 minutes only with MAH while it takes 180 minutes with CH. In addition, the quality of the essential oil is improved thanks to a 1.14% increase in oxygenates. In conclusion, the MAH method offers significant advantages over conventional hydrodistillation and can therefore replace it on a pilot and industrial scale.

The corrosion inhibition of C38 steel in molar HCl by N,N-bis[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]buthylamine (P1) and 5-{N,N-bis[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl] amino} pentanol (P2) has been investigated at 308 K using electrochemical and weight loss measurements. Measurements show that these compounds act as good inhibitors without changing the mechanism of the corrosion process. Moreover, the inhibiting efficiency increases with the increase in concentration of the studied inhibitors. Compound P2 showed better protection properties even at relatively higher temperatures when compared to P1. The associated activation corrosion and free adsorption energies have been determined. P1 and P2 are adsorbed on the C38 steel surface according to a Langmuir isotherm adsorption model.

In the present work, we investigate the bonding, structures, stability and spectra of the Zn(q+)Im (where q = 0, 1, and 2) complexes, which are zeolitic imidazolate frameworks (ZIFs) and Zn-enzyme sub-units. Through a benchmark work, we used density functional theory (DFT) with dispersion correction and standard and explicitly correlated ab initio methods. For neutral Zn(0)Im, we found two stable weakly bound forms: (i) a stacked ferrocene-like complex and (ii) a planar σ-type complex. This is the first report of the Zn(0) organic compound with a stacked ferrocene-like structure. The most stable isomers of the ionic species consist of σ-type bonded complexes. The role of various types of covalent and noncovalent interactions within these complexes is discussed after performing vibrational, NBO, charge and orbital analyses. For neutral species, van der Waals (vdWs) and charge transfer through covalent as well as noncovalent interactions are in action; whereas the bonding is dominated by charge transfer from Zn to Im within the ionic species. These findings are important to understand, at the microscopic level, the structure and the bonding within the ZIFs and the Zn-enzymes. Moreover, we establish the ability and reliability of M05-2X and PBE0 functionals for the simultaneous correct description of covalent and noncovalent interactions since this DFT leads to a close agreement with post-Hartree-Fock methods. The newly launched M11 functional is also suited for the description of noncovalent interactions. Therefore, M05-2X and PBE0 functionals are recommended for studying the larger complexes formed by Zn and Im, such as the ZIFs and Zn-enzymes.

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