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- W2024357415 abstract "We explore the structure, torsional frequencies and electronic properties of the gas phase 4-cyanobiphenyl molecule, a prototypical liquid crystal core fragment, in its ground and first excited singlet electronic states. We employ a methodology which combines ab initio quantum mechanical calculations and fluorescence spectroscopy of laser-desorbed, jet-cooled molecules. The aim is to test the predictive power of parameter-free calculations of structure and dynamics in an experimental environment which is similar to the computational conditions of low thermal activation and negligible intermolecular interaction. Both spectroscopic and computational results indicate that very large molecular conformational changes accompany the optical pi → pi* transition. These are found to have a significant influence on the molecular flexibility and electronic polarity." @default.
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- W2024357415 date "2000-06-01" @default.
- W2024357415 modified "2023-09-27" @default.
- W2024357415 title "Structure and properties of isolated liquid crystal molecules: jet spectroscopy andab initiocalculations of 4-cyanobiphenyl" @default.
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- W2024357415 doi "https://doi.org/10.1080/026782900202345" @default.
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