Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 8, Pages 1893-1899Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b00525
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Funding
- Ministry of Education and Research, Republic of Estonia [IUT23-9, IUT23-7]
- European Regional Development Fund [TK134]
- AFOSR [FA9550-16-1-0189]
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Change of the permanent molecular electric dipole moment, Ay, in a series of nominally centrosymmetric and noncentrosymmteric ferrocene-phenyleneethynylene oligomers was estimated by measuring the two-photon absorption cross-section spectra of the lower energy metal-to-ligand charge-transfer transitions using femtosecond nonlinear transmission method and was found to vary in the range up to 12 D, with the highest value corresponding to the most nonsymmetric system. Calculations of the Delta mu performed by the TD-DFT method show quantitative agreement with the experimental values and reveal that facile rotation of the ferrocene moieties relative to the organic ligand breaks the ground-state inversion symmetry in the nominally symmetric structures.
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