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- W2969059986 abstract "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. Here, 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. Furthermore, 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." @default.
- W2969059986 created "2019-08-22" @default.
- W2969059986 creator A5010419686 @default.
- W2969059986 creator A5014709273 @default.
- W2969059986 date "2019-08-08" @default.
- W2969059986 modified "2023-09-25" @default.
- W2969059986 title "Vibrational solvatochromism of the ester carbonyl vibration of PCBM in organic solutions" @default.
- W2969059986 cites W1031578623 @default.
- W2969059986 cites W1548914255 @default.
- W2969059986 cites W1553752025 @default.
- W2969059986 cites W1847443614 @default.
- W2969059986 cites W1882429841 @default.
- W2969059986 cites W1964004579 @default.
- W2969059986 cites W1965353757 @default.
- W2969059986 cites W1976161355 @default.
- W2969059986 cites W1976671211 @default.
- W2969059986 cites W1978197300 @default.
- W2969059986 cites W1978669068 @default.
- W2969059986 cites W1980100523 @default.
- W2969059986 cites W1986813020 @default.
- W2969059986 cites W1999130196 @default.
- W2969059986 cites W2001592054 @default.
- W2969059986 cites W2003432954 @default.
- W2969059986 cites W2004052472 @default.
- W2969059986 cites W2005047575 @default.
- W2969059986 cites W2007899730 @default.
- W2969059986 cites W2008604264 @default.
- W2969059986 cites W2009565635 @default.
- W2969059986 cites W2016564617 @default.
- W2969059986 cites W2025694564 @default.
- W2969059986 cites W2026172453 @default.
- W2969059986 cites W2026230034 @default.
- W2969059986 cites W2027592726 @default.
- W2969059986 cites W2030194978 @default.
- W2969059986 cites W2035266068 @default.
- W2969059986 cites W2037788435 @default.
- W2969059986 cites W2042240344 @default.
- W2969059986 cites W2044210110 @default.
- W2969059986 cites W2044967544 @default.
- W2969059986 cites W2045768907 @default.
- W2969059986 cites W2051236124 @default.
- W2969059986 cites W2053949129 @default.
- W2969059986 cites W2057594988 @default.
- W2969059986 cites W2057828433 @default.
- W2969059986 cites W2058055035 @default.
- W2969059986 cites W2063779505 @default.
- W2969059986 cites W2064719117 @default.
- W2969059986 cites W2066006791 @default.
- W2969059986 cites W2068114486 @default.
- W2969059986 cites W2068522177 @default.
- W2969059986 cites W2072131485 @default.
- W2969059986 cites W2076250463 @default.
- W2969059986 cites W2078641649 @default.
- W2969059986 cites W2079410660 @default.
- W2969059986 cites W2086946786 @default.
- W2969059986 cites W2088854329 @default.
- W2969059986 cites W2089313207 @default.
- W2969059986 cites W2093161659 @default.
- W2969059986 cites W2102877958 @default.
- W2969059986 cites W2107029002 @default.
- W2969059986 cites W2109748510 @default.
- W2969059986 cites W2122230732 @default.
- W2969059986 cites W2123526681 @default.
- W2969059986 cites W2126146297 @default.
- W2969059986 cites W2127522551 @default.
- W2969059986 cites W2135828619 @default.
- W2969059986 cites W2137253163 @default.
- W2969059986 cites W2147993766 @default.
- W2969059986 cites W2151997986 @default.
- W2969059986 cites W2159497248 @default.
- W2969059986 cites W2166344128 @default.
- W2969059986 cites W2169411269 @default.
- W2969059986 cites W2170317460 @default.
- W2969059986 cites W2294888750 @default.
- W2969059986 cites W2316749025 @default.
- W2969059986 cites W2319909109 @default.
- W2969059986 cites W2320309361 @default.
- W2969059986 cites W2320407333 @default.
- W2969059986 cites W2321232808 @default.
- W2969059986 cites W2326203395 @default.
- W2969059986 cites W2333417971 @default.
- W2969059986 cites W2334625405 @default.
- W2969059986 cites W2338136427 @default.
- W2969059986 cites W2342626843 @default.
- W2969059986 cites W2405131605 @default.
- W2969059986 cites W2468296212 @default.
- W2969059986 cites W2588131784 @default.
- W2969059986 cites W2599122797 @default.
- W2969059986 cites W2737881629 @default.
- W2969059986 cites W2746166003 @default.
- W2969059986 cites W2753551341 @default.
- W2969059986 cites W2762861269 @default.
- W2969059986 cites W331729359 @default.
- W2969059986 cites W4250548700 @default.
- W2969059986 doi "https://doi.org/10.1063/1.5111046" @default.
- W2969059986 hasPublicationYear "2019" @default.
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