Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/320491
Type: Artigo de Periódico
Title: Excited-state And Two-photon Absorption In Salicylidene Molecules: The Role Of Zn(ii) Planarization
Author: Vivas
MG; Germino
JC; Barboza
CA; Vazquez
PAM; De Boni
L; Atvars
TDZ; Mendonca
CR
Abstract: This paper report on the excited-state (ESA) and two-photon absorption (2PA) features of two novel salicylidene compounds: N,N'-bis(salicylidene)-1,2-phenylenediamine (salophen) and its Zn(II) coordination compound ([Zn(salophen) (OH2)]). The molecular structure of salophen is a tetradentated ligand with iminic and phenolic bonding sites, allowing the coordination of metal ions such as zinc(II) forming [Zn(salophen) (OH2)]. According to our data, the Zn(II) coordination complex modifies the ESA and 2PA spectrum of the salophen ligand, increasing significantly its hyperpolarizability and improving its optical properties due to the increase of the planarity and rigidity of the ligand framework In order to obtain more information about optical properties of these molecules, theoretical calculations were performed at the DFT/TD-DFT level using aug-cc-pVDZ/CAM-B3LYP. Our results suggest that the molecular geometries of the ligand, corresponding to S-0 and S-1 states, are quite similar. However, the coordination of the metal atom leads to an increment of the planarity and consequent increase of the electron delocalization of the ligand pi framework, leading to an increment in the hyperpolarizability of the complex.
Subject: Nonlinear-optical Properties
Transition-metal-complexes
Density-functional Theory
Schiff-base Complexes
Light-emitting-diodes
Td-dft
Selective Sensors
Basis-sets
Dyes
Zn
Editor: AMER CHEMICAL SOC
Citation: Journal Of Physical Chemistry C. AMER CHEMICAL SOC, n. 120, n. 7, p. 4032 - 4039.
Rights: fechado
Identifier DOI: 10.1021/acs.jpcc.5b12042
Address: http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b12042
Date Issue: 2016
Appears in Collections:Unicamp - Artigos e Outros Documentos

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