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

Yu, Yue; Shi, Liang

doi:10.1063/1.5111046

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

Journal Article · Thu Aug 08 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5111046· OSTI ID:1577606

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Univ. of California, Merced, CA (United States)

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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1577606

Journal Information:: Journal of Chemical Physics, Vol. 151, Issue 6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 3 works

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