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- W2484870187 abstract "Molecular aggregates of two squaraine dyes of different ability for hydrogen-bond formation are investigated with computational chemistry tools. Oligomers up to hexamers are included into the present analysis. Potential energy surface scan for dimers and small oligomers indicates a preference for regular staircase and zig-zag structures. A decomposition of interaction energy of the dimers with SAPT0 procedure allows to notice a clear predominance of dispersion-bound structures in the case of 2,4-bis(4-dimethylaminophenyl)squaraine and susceptibility of the 2,4-bis(aminophenyl)squaraine for hydrogen-bond formation, what is consistent with predictions based on molecular structure. An influence of aggregation on spectroscopic properties is analyzed. An elongation of the squaraine oligomer leads to a shift on the maximum absorption wavelength and an increase of the intensity of the signal. Moreover, in the case of the 2,4-bis(aminophenyl)squaraine, the new interaction-induced signals appear in the long-wavelength part of the UV–Vis spectrum." @default.
- W2484870187 created "2016-08-23" @default.
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- W2484870187 date "2016-08-10" @default.
- W2484870187 modified "2023-10-18" @default.
- W2484870187 title "Molecular aspects of squaraine dyes aggregation and its influence on spectroscopic properties" @default.
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- W2484870187 doi "https://doi.org/10.1007/s00214-016-1971-0" @default.
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