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• W2766571779 abstract "The well-known conception of the basicity of the terminal groups in the cationic polymethine dyes showing their donor properties is examined (considered) in detail. The various approachs are proposed to quantitative quantum-chemical estimation of a donor strength of the terminal groups in cationic polymethine dyes: shift of the frontier levels upon introducing terminal residues in comparison with unsybstituted polymethine cation; transferring of the electron density from the terminal groups to the polymethine chain and hence manifested itself as a redistribution of total positive charge between molecular fragments; changes of the charge alternation at carbon atoms along the chain. All approach correlate between them and agree with the concept of the basicity as a capability of terminal heterocycles to show its donor properties in the polymethine dyes. The results of the fulfilled calculations of numerous examples are presented; the proposed parameters point correctly the tendency in the change donor strength upon varying of the chemical constitution: the dimension of cycle, introducing of various heteroatoms, linear or angular annelating by benzene ring; as well as direct to take into consideration the existence of local levels." @default.
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• W2766571779 date "2018-02-01" @default.
• W2766571779 modified "2023-10-01" @default.
• W2766571779 title "Estimation of the basicity of the donor strength of terminal groups in cationic polymethine dyes" @default.
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• W2766571779 doi "https://doi.org/10.1016/j.molstruc.2017.10.051" @default.
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