Implementation of Probabilistic Algorithms by Multi‐chromophoric Molecular Networks with Application to Multiple Travelling Pathways

Fresch, Barbara; Remacle, Françoise; Levine, R. D.

doi:10.1002/cphc.201700228

Cited by 2 publications

(1 citation statement)

References 54 publications

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“…Such changes can be related to the operation of fluorescence chemosensors, molecular switches, and logic gates (via the familiar Boolean logic where the modulators correspond to the inputs and the observed changes correspond to the outputs) . As a consequence, the field of molecular logic gates and generally of chemosensors and molecular switches is very active and many research groups around the world work on these subjects …”

Section: Introductionmentioning

confidence: 99%

The solvent effect on a styryl‐bodipy derivative functioning as an AND molecular logic gate

Tzeli

Petsalakis

Theodorakopoulos

2020

Int J of Quantum Chemistry

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We study via DFT and TDDFT calculations the photophysical processes of a styrylbodipy derivative, (1), of its monometallic complexes 1-M 2+ (M = Ca, Zn, and Hg), and its trimetallic complex (2) unprotonated, protonated and complexed with water molecules in water solvent and in acidic conditions. The main targets of this study are to gain information regarding published reports on fluorophore species mentioning that fluorescent switching results from trace water, to study how 1 behaves in water solvent which is a common used solvent for molecular logic gates (MLG), and how it behaves in acidic conditions. We conclude that in water solvent, as in acetonitrile solvent (which was found before both theoretically and experimentally) there will be a quenching of emission spectra in 1 and 1-M 2+ and a retaining of emission in 2. However, contrary to acetonitrile solvent, in water, a weak peak will be observed for 1 and 1-M 2+ , due to a small ratio of reversible protonation, showing that in acetonitrile 1 acts as a better MLG candidate than in water solvent. On the other hand, in acidic conditions all five species will emit and as a result, 1 will not be an AND MLG, showing that the selection of the solvent conditions is crucial for a species to act as an MLG candidate. Finally, we conclude that the retaining of emission is accomplished by the simultaneous tetrahedral geometry of all three aniline N atoms.charge-transfer, DFT calculations, molecular logic gate, spectra, styryl-bodipy | INTRODUCTIONFluorescence chemosensors and molecular switches present applications in diverse sciences, such as chemistry, electronics, materials, and medicine. [1][2][3][4] Molecules respond to changes in their environment, such as changes of pH, temperature, solvent, viscosity, the presence of various ions, of neutral species, and so on. [1][2][3][4][5][6][7][8][9][10][11][12] As a result, in response to these modulations, molecules can exhibit differences in their ground or excited electronic states, with accompanying modifications in the absorption and/or emission intensity and wavelength. Such changes can be related to the operation of fluorescence chemosensors, molecular switches, and logic gates (via the familiar Boolean logic where the modulators correspond to the inputs and the observed changes correspond to the outputs). [5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21] As a consequence, the field of molecular logic gates and generally of chemosensors and molecular switches is very active and many research groups around the world work on these subjects. The majority of fluorescence chemosensors and molecular switches are based on the "on-off" or "off-on" response of photoinduced electron transfer (PET), [36][37][38] because PET produces very sharp changes in the signal intensity and it can be modulated in such a way as to generate significant changes in the emission wavelengths. The impact of PET on UV-vis absorption is often negligible and other effects, such as intramolecular charge transfer (ICT) could affect ...

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Section: Introductionmentioning

confidence: 99%

The solvent effect on a styryl‐bodipy derivative functioning as an AND molecular logic gate

Tzeli

Petsalakis

Theodorakopoulos

2020

Int J of Quantum Chemistry

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Theoretical study of the photophysical processes of a styryl‐bodipy derivative eliciting an AND molecular logic gate response

Tzeli

Petsalakis

Theodorakopoulos

2019

Int J of Quantum Chemistry

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We study, via density functional theory and time dependent DFT calculations, the photophysical processes of a styryl‐bodipy derivative, which acts as a three metal‐cation‐receptor fluorophore in order to (a) gain information on the appropriate computational approach for successful prediction of molecular logic gate candidates, (b) rationalize the available experimental data and (c) understand how the given combination of three different receptors with the BODIPY fluorophore presents such interesting optoelectronic responses. The fluorophore (1), its monometallic complexes (1‐Ca 2+, 1‐Zn 2+, and 1‐Hg 2+), and its trimetallic complex (2) are studied. The calculated λmax values for absorption and emission are in excellent agreement with experimental data. It was found that the observed quenching of emission of 1 and of the monometallic complexes is attributed to the fact that their first excited state is a charge‐transfer state whereas this does not happen for the complex 2. It should be noted that for the correct ordering of the excited states, the inclusion of corrections to the excitation energies for nonequilibrium solvent effects is required; while in the case of 1‐Ca 2+, the additional explicit inclusion of the solvent is necessary for the quenching of the emission spectra.

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Implementation of Probabilistic Algorithms by Multi‐chromophoric Molecular Networks with Application to Multiple Travelling Pathways

Cited by 2 publications

References 54 publications

The solvent effect on a styryl‐bodipy derivative functioning as an AND molecular logic gate

The solvent effect on a styryl‐bodipy derivative functioning as an AND molecular logic gate

Theoretical study of the photophysical processes of a styryl‐bodipy derivative eliciting an AND molecular logic gate response

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