PreprintArticleVersion 1This version is not peer-reviewed
Probing the Charge State and the Intermolecular Environment by Vibrational Spectroscopy: The Peculiar Modulation of Frequencies and Bands Intensities of F4TCNQ and of Its Anion
Version 1
: Received: 11 October 2024 / Approved: 14 October 2024 / Online: 14 October 2024 (13:27:39 CEST)
How to cite:
Saporiti, C.; Brambilla, L.; Tommasini, M.; Del Zoppo, M.; Castiglioni, C.; Zerbi, G. Probing the Charge State and the Intermolecular Environment by Vibrational Spectroscopy: The Peculiar Modulation of Frequencies and Bands Intensities of F4TCNQ and of Its Anion. Preprints2024, 2024101053. https://doi.org/10.20944/preprints202410.1053.v1
Saporiti, C.; Brambilla, L.; Tommasini, M.; Del Zoppo, M.; Castiglioni, C.; Zerbi, G. Probing the Charge State and the Intermolecular Environment by Vibrational Spectroscopy: The Peculiar Modulation of Frequencies and Bands Intensities of F4TCNQ and of Its Anion. Preprints 2024, 2024101053. https://doi.org/10.20944/preprints202410.1053.v1
Saporiti, C.; Brambilla, L.; Tommasini, M.; Del Zoppo, M.; Castiglioni, C.; Zerbi, G. Probing the Charge State and the Intermolecular Environment by Vibrational Spectroscopy: The Peculiar Modulation of Frequencies and Bands Intensities of F4TCNQ and of Its Anion. Preprints2024, 2024101053. https://doi.org/10.20944/preprints202410.1053.v1
APA Style
Saporiti, C., Brambilla, L., Tommasini, M., Del Zoppo, M., Castiglioni, C., & Zerbi, G. (2024). Probing the Charge State and the Intermolecular Environment by Vibrational Spectroscopy: The Peculiar Modulation of Frequencies and Bands Intensities of F4TCNQ and of Its Anion. Preprints. https://doi.org/10.20944/preprints202410.1053.v1
Chicago/Turabian Style
Saporiti, C., Chiara Castiglioni and Giuseppe Zerbi. 2024 "Probing the Charge State and the Intermolecular Environment by Vibrational Spectroscopy: The Peculiar Modulation of Frequencies and Bands Intensities of F4TCNQ and of Its Anion" Preprints. https://doi.org/10.20944/preprints202410.1053.v1
Abstract
2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) is a molecule widely employed as a very effective p-dopant of semi-conducting polymers, such as poly(3-hexylthiophene -2,5-diyl) (P3HT). The CN stretching transitions of F4TCNQ are exceptionally sensitive to the charge state of the molecule, thus allowing the doping diagnosis via IR spectroscopy. Less pronounced frequency shifts can reveal characteristics of the intermolecular environment. We present a systematic study based on Density Functional Theory (DFT) calculations and on experiments aimed at exploring how different factors, such as the charge state and the environment, modify the vibrational spectra of F4TCNQ. While several effects on the vibrational frequencies are well known and have been thoroughly investigated in the past, this study focuses on the infrared intensities of the CN stretching modes and reveals that they are strongly affected both by the charge state of the molecule and by the surrounding medium: it is then mandatory to consider such remarkable intensity modulation for any quantitative diagnosis based on spectroscopic measurements, e.g., concerning the amount of F4TCNQ molecules involved in the formation of charge transfer complexes.
Chemistry and Materials Science, Materials Science and Technology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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