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• W1967529041 abstract "Conjugated polyynes are a class of species of diverse and increasing interest. Length-scrambling and substituent scrambling reaction energies were examined using ab initio quantum chemistry calculations to investigate issues concerning the energetic effects of the molecular ends (substituent communication). Computations were performed for the parent, monohalogenated, and dihalogenated (F, Cl, Br, I) polyynes of up to 60 carbon atoms. A study of resonance effects using natural resonance theory and bond lengths demonstrates lone-pair-donating effects that increase in the series F < Cl < Br < I, but run counter to the halogen inductive effects which decrease in this series and dominate energetic effects." @default.
• W1967529041 created "2016-06-24" @default.
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• W1967529041 date "2005-12-01" @default.
• W1967529041 modified "2023-09-23" @default.
• W1967529041 title "Length and Substituent-Scrambling Energies of Parent and Halogen-Substituted Conjugated Polyynes†" @default.
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• W1967529041 doi "https://doi.org/10.1021/jp053391i" @default.
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