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Title: Vibrational solvatochromism of the ester carbonyl vibration of PCBM in organic solutions

Abstract

Ester carbonyl stretch in a widely used organic semiconducting material, [6,6]-phenyl-C 61-butyric acid methyl ester (PCBM), has been utilized as a vibrational probe of molecular morphology in emerging electronic materials due to the sensitivity of its vibrational frequency to the local environment. Vibrational solvatochromic shift has been observed for dilute PCBM in organic solvents of varying polarity, but the spectral shift does not follow the order of solvent polarity, and its microscopic origin remains elusive. In this work, we applied a mixed quantum/classical approach to simulate the infrared (IR) spectra for the ester carbonyl stretch of PCBM in dichloromethane, chloroform, and benzene. In this approach, the ester carbonyl group is treated quantum mechanically with a frequency map, and the rest of the system is described by molecular dynamics simulations. Based on the reasonable agreement with experimental IR spectra, we show that the specific directional interaction between the ester carbonyl group and its neighboring solvent molecules, which is not well captured by the solvent polarity, is primarily responsible for the observed solvatochromic shift. Lastly, we find that the strength of this interaction also governs the solvation dynamics of the ester carbonyl group and the resulting frequency fluctuation, leading to a moremore » inhomogeneously broadened spectrum for PCBM in chloroform compared to that in dichloromethane and benzene.« less

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Univ. of California, Merced, CA (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1577606
Grant/Contract Number:  
[AC02-05CH11231]
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
[ Journal Volume: 151; Journal Issue: 6]; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Yu, Yue, and Shi, Liang. Vibrational solvatochromism of the ester carbonyl vibration of PCBM in organic solutions. United States: N. p., 2019. Web. doi:10.1063/1.5111046.
Yu, Yue, & Shi, Liang. Vibrational solvatochromism of the ester carbonyl vibration of PCBM in organic solutions. United States. doi:10.1063/1.5111046.
Yu, Yue, and Shi, Liang. Thu . "Vibrational solvatochromism of the ester carbonyl vibration of PCBM in organic solutions". United States. doi:10.1063/1.5111046.
@article{osti_1577606,
title = {Vibrational solvatochromism of the ester carbonyl vibration of PCBM in organic solutions},
author = {Yu, Yue and Shi, Liang},
abstractNote = {Ester carbonyl stretch in a widely used organic semiconducting material, [6,6]-phenyl-C61-butyric acid methyl ester (PCBM), has been utilized as a vibrational probe of molecular morphology in emerging electronic materials due to the sensitivity of its vibrational frequency to the local environment. Vibrational solvatochromic shift has been observed for dilute PCBM in organic solvents of varying polarity, but the spectral shift does not follow the order of solvent polarity, and its microscopic origin remains elusive. In this work, we applied a mixed quantum/classical approach to simulate the infrared (IR) spectra for the ester carbonyl stretch of PCBM in dichloromethane, chloroform, and benzene. In this approach, the ester carbonyl group is treated quantum mechanically with a frequency map, and the rest of the system is described by molecular dynamics simulations. Based on the reasonable agreement with experimental IR spectra, we show that the specific directional interaction between the ester carbonyl group and its neighboring solvent molecules, which is not well captured by the solvent polarity, is primarily responsible for the observed solvatochromic shift. Lastly, we find that the strength of this interaction also governs the solvation dynamics of the ester carbonyl group and the resulting frequency fluctuation, leading to a more inhomogeneously broadened spectrum for PCBM in chloroform compared to that in dichloromethane and benzene.},
doi = {10.1063/1.5111046},
journal = {Journal of Chemical Physics},
number = [6],
volume = [151],
place = {United States},
year = {2019},
month = {8}
}

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