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Modulating intramolecular P⋯N pnictogen interactions

AutorSánchez-Sánchez, Goar; Trujillo, Cristina; Alkorta, Ibon ; Elguero, José
Fecha de publicación2016
EditorRoyal Society of Chemistry (Great Britain)
CitaciónPhysical Chemistry Chemical Physics 18: 9148-9160 (2016)
ResumenA computational study of the intramolecular pnictogen bond in 8-phosphinonaphthalen-1-amine derivatives (1-NX, 8-PX with X = H, F, Cl, Br, CH, CN and NC), proton sponge analogues, has been carried out to determine their structural and geometric parameters, interaction energies and electronic properties such as the electron density of the intramolecular interaction. Our results show that substitution of H atoms in the PH group by electron withdrawing groups on the Lewis acid moiety strengthens the P⋯N pnictogen bond, evidenced by the increasing electron density values at the bond critical point and by shorter distances. However, substitutions on the Lewis base moiety (NX) show weaker P⋯N interactions than when the substitution is done on the Lewis acid counterpart (PX). Nevertheless, in all cases, pnictogen bonds are enhanced upon substitution with respect to the parent 1-NH, 8-PH system. Second-order orbital interaction energies, electron density maps, electron delocalization functions and charge transfer corroborate the evolution of the P⋯N strength upon substitution.
Versión del editorhttp://dx.doi.org/10.1039/c6cp00227g
URIhttp://hdl.handle.net/10261/133097
DOI10.1039/c6cp00227g
Identificadoresdoi: 10.1039/c6cp00227g
issn: 1463-9076
e-issn: 1463-9084
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