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• W2094267599 abstract "The treatment of dipole moments (μ), polarizabilities (α), and hyperpolarizabilities (β, γ) in push−pull systems using electric field simulation for the substituents is reanalyzed and tested by comparison with ab initio Hartree−Fock calculations on representative donor−acceptor (D/A) polyenes. Both vibrational and electronic contributions are properly taken into account. We find that the field simulation approach can be applied semiquantitatively to relate the odd-order (μ, β) properties only. Even for these properties, however, features such as the chain-length dependence cannot be reproduced due to the excessively delocalized description of the D/A substituents." @default.
• W2094267599 created "2016-06-24" @default.
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• W2094267599 date "2000-08-08" @default.
• W2094267599 modified "2023-10-12" @default.
• W2094267599 title "Electric Field Simulation of Substituents in Donor−Acceptor Polyenes: A Comparison with Ab Initio Predictions for Dipole Moments, Polarizabilities, and Hyperpolarizabilities" @default.
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• W2094267599 doi "https://doi.org/10.1021/ja993226e" @default.
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