The influence of oxygen adsorption on the electronic structure of copper phthalocyanine

Szczepaniak, B.; Brągiel, P.

doi:10.1016/0042-207x(94)00107-3

Cited by 18 publications

(13 citation statements)

References 20 publications

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“…13 Although the experimental and theoretical literature pertaining to MPc sensor applications is extensive, a basic understanding of gas chemisorption onto these metal coordination complexes is lacking. 18,19 Of the studies that did allow for geometric relaxation, the focus was on analyte binding to the hydrogen bridge of the metal-free phthalocyanine. 17 A few computational studies have investigated the interaction of an analyte with the MPc but did not allow the MPcanalyte complex to relax geometrically.…”

Section: Introductionmentioning

confidence: 99%

A density functional theory study on the binding of NO onto FePc films

Tran

Kummel

2007

The Journal of Chemical Physics

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To develop an atomistic understanding of the binding of NO with iron phthalocyanine (FePc), the interaction between NO (an electron withdrawing gas) and NH3 (an electron donating gas) with an isolated FePc molecule (monomer) was compared with density functional theory. The simulations show that NO strongly chemisorbs to the Fe metal and physisorbs to all the nonmetal sites. Additionally, when NO physisorbs to the inner ring nitrogens, NO subsequently undergoes a barrierless migration to the deep chemisorption well on the Fe metal. Conversely, NH3 only weakly chemisorbs to the Fe metal and does not bind to any other sites. Projected density of states simulations and analysis of the atomic charges show that the binding of NO to the FePc metal results in a charge transfer from the Fe metal to the NO chemisorbate; the opposite effect is observed for the binding of NH3 to the Fe metal. Simulations of NO binding to the Fe metal of a monolayer FePc film and FePc trimer were also performed to show that intermolecular FePc-FePc interactions have a negligible effect on the FePc electronic structure and NO binding.

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Section: Introductionmentioning

confidence: 99%

A density functional theory study on the binding of NO onto FePc films

Tran

Kummel

2007

The Journal of Chemical Physics

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“…The largest difference is observed in an occupation of 3d and 4p orbitals. This fact is not surprising however, as in our previous ab initio calculations of the electronic stucture of copper phthalocyanine (CuPc) we noticed similar charge shift within the metal ion orbitals when compared with the results obtained with the use of the less advanced quantum-chemical methods [24]. Additionally, analysis of density matrix indicates that transfer of electrons is still the same as in the other MPcs' case: from the ring π orbitals to 4pz orbital of Fe and from 3d orbitals of Fe to the molecular orbitals of the eg symmetry.…”

Section: Computational Detailsmentioning

confidence: 69%

“…Doh symmetry was assumed. Both angles and bond lengths are the same as for the CuPc in our previous work [24]. The distance 1.93 A between the central metal ion and an inner nitrogen atom was taken [25].…”

Section: Computational Detailsmentioning

confidence: 99%

“…However, we can associate groups of discrete levels which are placed close one to another with the observed broad peaks. Then, taking also into account the fact that the same procedure as in this work was successfully applied to determination of the electronic stucture of CuPc [24], we consider our ab initio results obtained for FePc and FePc-O2 complex to be reliable.…”

Section: Computational Detailsmentioning

confidence: 99%

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Influence of Oxygen Adsorption on Electronic Structure of Iron Phthalocyanine

Białek¹,

Brągiel²

1996

Acta Phys. Pol. A

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Self-consistent field ab initio calculations were performed in order to determine the electronic structure of iron phthalocyanine (FePc) and its changes under interaction with the O2 molecule. The experimental evidence related to O2 adsorption on phthalocyanine plane was confirmed. The possible charge transfer between phthalocyanine and O 2 molecule is briefly discussed. Considerable displacement of energy levels in the case of oxygen adsorption on FePc plane has been noticed.

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“…[16,17] Gas adsorption at as urface,h owever, will always be accompanied by variation of physicalp arameters such as conductivity that can be measured in addition. [15,[18][19][20][21][22][23] To improveg as adsorption, the affinity of porphyrins, [24][25][26] corroles [27][28][29][30][31][32] and phthalocyanines [33][34][35][36][37][38][39] for NO (and other small gases,e .g.,C l 2 or CO) can be utilized, as shownfor molecular controlled semiconductor resistor (MOCSER)-based sensors. [9] Ag eneral disadvantage of these sensor devices is the buildup of contaminating layers or an irreversible saturation of the receptors on the surface.…”

Section: Introductionmentioning

confidence: 99%

Photometric Detection of Nitric Oxide Using a Dissolved Iron(III) Corrole as a Sensitizer

et al. 2016

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The potential of an iron(III) corrole complex for use in the detection of nitric oxide (NO) was investigated. The reversible conversion of an dissolved iron(III) corrole to its corresponding nitrosyl complex using gaseous nitric oxide was monitored by UV/Vis spectroscopy. The spectral differences between both coordination compounds were used to determine photometrically small amounts of nitric oxide in the sub‐parts‐per‐million range. The spectral changes due to NO binding were assigned to charge‐transfer transitions arising upon NO coordination and were analyzed in detail with support from quantum chemical calculations. Finally, films of the iron(III) corrole were deposited on quartz glass. Thus, the great potential of iron(III) corroles for the development of advanced, highly sensitive and low‐energy‐consuming photonic sensing devices was demonstrated.

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The influence of oxygen adsorption on the electronic structure of copper phthalocyanine

Cited by 18 publications

References 20 publications

A density functional theory study on the binding of NO onto FePc films

A density functional theory study on the binding of NO onto FePc films

Influence of Oxygen Adsorption on Electronic Structure of Iron Phthalocyanine

Photometric Detection of Nitric Oxide Using a Dissolved Iron(III) Corrole as a Sensitizer

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