TPCI - Materials Syntesis and Physical Chemistry

Charge transfer processes, either directly intramolecular or photoinduced, following an electronic excitation, are important and of interest in different current applications such as solar cells, fluorescent sensors and organic electronics.

Existing implementations of density functional theory (DFT) and time-dependent density functional theory (TDDFT) are employed to calculate energy transfer and charge transfer processes in carbon nanohybrids, push-pull chromophores and Chemical sensors, ie., to calculate reaction energies and spectra on nanoscale systems. The results of these high-quality computations are related to materials design, nanotechnology and nanodevices, photovoltaics and organic light emitted diodes. Work in collaboration with experimental groups is carried out in an effort to improve the performance of OLEDs and photovoltaics.

We examine charge-transfer and energy transfer in donor-acceptor systems such as functionalized carbon nano horns and fullerene hybrids, organic electronics, and chemical sensors. A great deal of effort internationally has been devoted to the goal of obtaining fundamental information at the molecular level for such systems. The biggest obstacles for their reliable treatment stem from the large size of these systems that hinders the rigorous treatment of the excited states, which is required for comprehension of the charge and energy transfer mechanisms even at the simplest levels. Our approach includes the formulation of simple rules for the design of donor-acceptor intramolecular charge transfer (ICT) systems and for photoinduced electron transfer (PET) systems, based on orbital level diagrams of the separate donor and acceptor moieties.

(1) molecular orbital (MO) energy level diagrams, configuration interaction (CI) concepts and potential energy surfaces are used to predict/rationalize the possibility of charge transfer and energy transfer in a donor-acceptor system.

(2) calculated or experimental values for Ionization Potential (IP), Electron Affinity (EA) and excitation energies, along with estimation of the electron-hole Coulomb interaction energy are used to describe the energetics of charge-transfer processes in different systems.

In addition, for model systems we solve the time dependent Schrodinger equation (real and complex) to examine the evolution of a donor acceptor system after the influence of a field.

Charge and Energy Transfer processes in molecules

2020

Enhanced Organic and Perovskite Solar Cell Performance through Modification of the Electron-Selective Contact with a Bodipy-Porphyrin Dyad, ACS Appl. Mater. Interfaces 2020, 12, 1120
DOI: https://doi.org/10.1021/acsami.9b17580
Suppressing the Photocatalytic Activity of Zinc Oxide Electron-Transport Layer in Nonfullerene Organic Solar Cells with a Pyrene-Bodipy Interlayer, ACS Appl. Mater. Interfaces 2020, 12, 21961
DOI: https://doi.org/10.1021/acsami.0c03147
The Solvent Effect on a Styryl-Bodipy Derivative Functioning as an AND Molecular Logic Gate, Int. J. Quantum Chem. 2020, 120, e26181
DOI: https://doi.org/10.1002/qua.26181

2019

Physical Insights into Molecular Sensors, Molecular Logic Gates, and Photosensitizers in Photodynamic Therapy, J. Chem. 2019, 2019, 6793490
DOI: https://doi.org/10.1155/2019/6793490
Theoretical Study of the Photophysical Processes of a Styryl-Bodipy Derivative Eliciting an AND Molecular Logic Gate Response, Int. J. Quantum Chem. 2019, 119, e25958
DOI: https://doi.org/10.1002/qua.25958

2018

Energy Transfer and Charge Separation Dynamics in Photoexcited Pyrene-Bodipy Molecular Dyads, Phys. Chem. Chem. Phys. 2018, 20, 837
DOI: https://doi.org/10.1039/c7cp06914f
Engineering of Porphyrin Molecules for Use as Effective Cathode Interfacial Modifiers in Organic Solar Cells of Enhanced Efficiency and Stability, ACS Appl. Mater. Interfaces 2018, 10, 20728
DOI: https://doi.org/10.1021/acsami.8b03061
Functionalized Zinc Porphyrins with Various Peripheral Groups for Interfacial Electron Injection Barrier Control in Organic Light Emitting Diodes, ACS OMEGA 2018, 3, 10008
DOI: https://doi.org/10.1021/acsomega.8b01503

2017

A Pyridinium-Urea-Coupled Polyether Receptor for the Selective Sensing of Lysine and Cell Imaging, European J. Org. Chem. 2017, 2017, 355
DOI: https://doi.org/10.1002/ejoc.201601203
Electron Transfer through Organic Molecular Wires: A Theoretical Study, Chem. Phys. Lett. 2017, 667, 45
DOI: https://doi.org/10.1016/j.cplett.2016.11.044
Exfoliation and Supramolecular Functionalization of Graphene with an Electron Donor Perylenediimide Derivative, Photochem. Photobiol. Sci. 2017, 16, 596
DOI: https://doi.org/10.1039/c6pp00351f
Time-Evolution Study of Photoinduced Charge-Transfer in Tertiary Amine-Fluorophore Systems, Comput. Theor. Chem. 2017, 1115, 197
DOI: https://doi.org/10.1016/j.comptc.2017.06.019

2016

Tailoring the Spacer Type and Length in Push-Pull Chromophores. Insights from a Systematic Theoretical Study, Chem. Phys. Lett. 2016, 653, 178
DOI: https://doi.org/10.1016/j.cplett.2016.04.072
Molecular Logic Gates Based on Benzo-18-Crown-6 Ether of Styrylquinoline: A Theoretical Study, Phys. Chem. Chem. Phys. 2016, 18, 32132
DOI: https://doi.org/10.1039/c6cp06899e

2015

Applicability of Mulliken’s Formula for Photoinduced and Intramolecular Charge-Transfer Energies, Chem. Phys. Lett. 2015, 625, 98
DOI: https://doi.org/10.1016/j.cplett.2015.02.040

2014

Benzimidazolium-Based New Simple Ratiometric Fluorescent Sensor for Selective Detection of Dihydrogenphosphate, Supramol. Chem. 2014, 26, 856
DOI: https://doi.org/10.1080/10610278.2014.884716
Highly Efficient and Unidirectional Energy Transfer within a Tightly Self-Assembled Host-Guest Multichromophoric Array, Chem. Commun. 2014, 50, 1362
DOI: https://doi.org/10.1039/c3cc48076c
Theoretical Study on the Electronic Structure of Triphenyl Sulfonium Salts: Electronic Excitation and Electron Transfer Processes, Chem. Phys. Lett. 2014, 601, 63
DOI: https://doi.org/10.1016/j.cplett.2014.03.086
Theoretical Study on a Corrole-Azafullerene Dyad: Electronic Structure, Spectra and Photoinduced Electron Transfer, Chem. Phys. Lett. 2014, 610, 50
DOI: https://doi.org/10.1016/j.cplett.2014.07.019

2013

All-Organic Sulfonium Salts Acting as Efficient Solution Processed Electron Injection Layer for PLEDs, ACS Appl. Mater. Interfaces 2013, 5, 12346
DOI: https://doi.org/10.1021/am402991b
Pyridinium-Based Tripodal Chemosensor in Visual Sensing of AMP in Water by Indicator Displacement Assay (IDA), Org. Biomol. Chem. 2013, 11, 5666
DOI: https://doi.org/10.1039/c3ob40833g
Boronic Acid Sensors for Saccharides: A Theoretical Study, Chem. Phys. Lett. 2013, 586, 111
DOI: https://doi.org/10.1016/j.cplett.2013.09.025