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Bonding and Optical Properties of Spirocyclic-phosphazene Derivatives. A DFT Approach

Abstract

The bonding properties of phosphazenes and spirocyclophospazenes containing the tris-2,2´-dioxybiphenyl groups and its derivatives were investigated by means of different computational techniques. The electronic delocalization and the phosphazene-ligand bonding are studied in terms of natural bond orbitals (NBOs) and energy decomposition (EDA) analysis in combination with the natural orbital for chemical valence (NOCV), which showed the dependency of the charge transfer with the electron delocalization. TD-DFT calculations were employed to study the absorption profile of the studied molecules and to contrast the redshift and change of intensities of the λmax. The assessment of second-order stabilization energies, ΔE2, within the NBO analysis, reveal clear differences in cyclic-phosphazene arrays. The EDA-NOCV show that the ligand-phosphazene charge transfer is stronger in phosphazene with amine substituents (4c), which is due to the donor character of the substituent over the phenyl ring. The NBO analysis confirms either the inflow or outflow of charge due to the influence of the electron donor or electron withdrawing groups.

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Publication details

The article was received on 06 Sep 2017, accepted on 06 Nov 2017 and first published on 06 Nov 2017


Article type: Paper
DOI: 10.1039/C7CP06064E
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Bonding and Optical Properties of Spirocyclic-phosphazene Derivatives. A DFT Approach

    R. Guajardo-Maturana, M. Valenzuela, E. Schott and M. Rojas-Poblete, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP06064E

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