![]() Integer charge transfer (ICT) between donor and acceptor occurs readily in dichloroethane solvent to form F 4TCNQ Here we present spectroscopic and photophysical studies of F 4TCNQ in charge-transfer complexes (CTCs) with the electron donor N,N’-Diphenyl-N-N’-di-p-tolylbenzene-1,4-diamine (MPDA) both in dichloroethane solution and polystyrene matrices. Furthermore, there is still relatively little systematic exploration of how the properties of the local material or chemical environment impacts the driving force for generating these charge-transfer complexes. (ORNL), Oak Ridge, TN (United States) Sponsoring Org.: USDOE Office of Science (SC) National Research Foundation of Korea (NRF) OSTI Identifier: 1429209 Grant/Contract Number: AC05-00OR22725 AC02-05CH11231 Resource Type: Accepted Manuscript Journal Name: ACS Applied Materials and Interfaces Additional Journal Information: Journal Volume: 9 Journal Issue: 32 Journal ID: ISSN 1944-8244 Publisher: American Chemical Society (ACS) Country of Publication: United States Language: English Subject: 36 MATERIALS SCIENCE density functional theory hybrid functional charge transfer interface phenomena TTF-TCNQ electron donor–acceptor = ,į 4TCNQ (2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane) is used widely as a hole-doping agent in photoresponsive organic semiconducting materials, yet relatively little is known about the photoresponses of the F 4TCNQ Publication Date: Fri Jun 16 00:00: Research Org.: Oak Ridge National Lab. of New South Wales, Sydney, NSW (Australia) of the Max Planck Society, Berlin (Germany) Center for Nanophase Materials Science (CNMS) Fritz Haber Inst. Center for Nanophase Materials Science (CNMS) In conclusion, our theory has important implications for understanding the interfacial charge-transfer mechanism of hybrid systems and related phenomena. For the first time, we demonstrate that by changing their relative orientation, one can reverse the charge transfer direction of the pair, causing the molecules to exchange roles as donor and acceptor. Our study of prototypical electron donor–acceptor molecules, tetrathiafulvalene–tetracyanoquinodimethane, using density functional theory based on an advanced functional, clearly demonstrates that for interacting molecules, their configurational arrangement is as important as their individual electronic properties in the asymptotic limit to determine the charge transfer direction. Can the sweep rate change the observed redox potential? Yes.Charge transfer between an electron donor and an electron acceptor is widely accepted as being independent of their relative configurations if the interaction between them is weak however, the limit of this concept for an interacting system has not yet been well established.Could the oxidized or reduced species undergo reactions that change the observed redox potential? Yes.Could the molecules aggregate and change the observed redox potential? Yes.Can the electrode change the observed redox potential? Yes.Can the solvent change the observed redox potential? Yes.There should be a correlation between oxidation and reduction potentials and HOMO and LUMO energies.īut step back and think - in one case, you have electrochemistry in the electrolyte solution at an electrode surface. When you sweep the potential with CV, the cathodic peak ($E_$$Īre these peaks even the HOMO/LUMO levels at all? Note that the "peak" actually has two sides. Let's start with interpreting the cyclic voltammetry curves themselves. Yes, you can "convert" this way, but you're correct to be skeptical. " Often cyclic-voltammetry-based ionization potentials and electronĪffinities are inappropriately referred to as "HOMO" and "LUMO" What justification do I use to convert the voltage to an energy? How can I say that a difference in mV corresponds to eV? Maybe this might make sense if it was a one electron process, but how do I know that?Īre these peaks even the HOMO/LUMO levels at all? In this eminent paper it warns me It has been explained to me I just need to measure the mV difference between the peak of the ferrocene and the oxidation or reduction curve, then subtract/add that onto the reference for ferrocene (4.8eV) to get the HOMO/LUMO levels.ĭo I measure to the onset of the oxidation/reduction curve or the My CV measurements result in a current-voltage curve (IV curve). I am interested in determining the HOMO and LUMO levels of the material. I've carried out CV measurements on a few different types of material (with a ferrocene reference). I'm a physicist, so I apologize if these are obvious questions. ![]()
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