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Bonding and optical properties of spirocyclic-phosphazene derivatives. A DFT approach

dc.contributor.authorGuajardo Maturana R.
dc.contributor.authorValenzuela M.-L.
dc.contributor.authorSchott E.
dc.contributor.authorRojas-Poblete M.
dc.date.accessioned2020-09-02T22:19:29Z
dc.date.available2020-09-02T22:19:29Z
dc.date.issued2017
dc.identifier10.1039/c7cp06064e
dc.identifier.citation19, 46, 31479-31486
dc.identifier.issn14639076
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4757
dc.descriptionThe bonding properties of phosphazenes and spirocyclophosphazenes containing tris-2,2′-dioxybiphenyl groups and their derivatives were investigated by means of different computational techniques. Electronic delocalization and phosphazene-ligand bonding were 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 in intensities of the λmax. An assessment of second-order stabilization energies, ΔE2, within the NBO analysis revealed clear differences between the cyclic-phosphazene arrays. The EDA-NOCV showed 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 confirmed either the inflow or outflow of charge due to the influence of the electron donor or electron withdrawing groups. © 2017 the Owner Societies.
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.titleBonding and optical properties of spirocyclic-phosphazene derivatives. A DFT approach
dc.typeArticle


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