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Modulation of in:out and out:out conformations in [X.X′.X′′] phosphatranes by Lewis acids

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Abstract

A theoretical study of [X.X′.X′′]phosphatrane:Lewis acid complexes has been carried out in order to analyze how the in:out and out:out conformations can be modulated by the interaction with Lewis acids (LA). It has been found that in:out structures are more stable in larger systems i.e. in [4.4.3]:LA and [4.4.4]:LA than in [3.3.3]:LA and [4.3.3]:LA. The results obtained for the relative energies in conjunction with electron density properties showed that upon complexation, in:out conformers become more stable with the increasing acidity of the corresponding Lewis acid. In fact, the binding energies found for in:out complexes are larger than those obtained for out:out complexes. The complexes with the largest relative energy favoring the in:out structure correspond to those with charged Lewis acids, followed by the complexes with ClF. In all cases, the complexes are cooperative, reaching a maximum value of 168.5 kJ mol−1 for the [4.3.3]:F+ complex.

Graphical abstract: Modulation of in:out and out:out conformations in [X.X′.X′′] phosphatranes by Lewis acids

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Publication details

The article was received on 31 May 2017, accepted on 06 Jul 2017 and first published on 07 Jul 2017


Article type: Paper
DOI: 10.1039/C7CP03661B
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Modulation of in:out and out:out conformations in [X.X′.X′′] phosphatranes by Lewis acids

    G. Sánchez-Sanz, C. Trujillo, I. Alkorta and J. Elguero, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP03661B

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