Matches in SemOpenAlex for { <https://semopenalex.org/work/W2015014039> ?p ?o ?g. }
- W2015014039 endingPage "17273" @default.
- W2015014039 startingPage "17273" @default.
- W2015014039 abstract "The absorption spectra and intramolecular charge transfer (CT) properties of terminal donor/acceptor-substituted all-trans-α,ω-diphenylpolyenes (DPE) and α,ω-diphenylpolyynes (DPY) molecules with different conjugated bridge length and substitution modes were investigated by using quantum chemical calculations. We calculated the ground state structures and energy of two series of terminal donor/acceptor DPE and DPY by DFT method. The dependence of conjugation length and substitution modes of the electronic absorption spectra was obtained by TDDFT calculation. The hybrid-GGA XC-functional PBE0 employed in this work was selected from several functionals by comparing the calculated electronic spectral data with experimental value. The CIS-based generalized Mulliken-Hush (GMH) approach was further used to calculate coupling values HAD of the CT process. The calculation shows that both the HOMO–LUMO energy gaps and average bond length alternations between unsaturated multiple (CC and CC) and saturated single bonds (C–C) decrease regularly with the extension of conjugation. The effective conjugated length (ECL) of DPE and DPY with the same order MM > MP/PM > PP is found together with the regular red shift of the electronic absorption spectra with the extension of conjugation, resulting from the different π-electron delocalization and conjugation efficiency. The GMH analysis further suggests that the CT process in both DPE and DPY is predominated by the through-bond mechanism. The remarkable difference of the conjugated length dependence of squared CT coupling between substituted DPE and DPY is the result of the energetic matching degree of the frontier molecular orbitals between donor/acceptor and the conjugated bridge." @default.
- W2015014039 created "2016-06-24" @default.
- W2015014039 creator A5036382346 @default.
- W2015014039 creator A5039288632 @default.
- W2015014039 creator A5043686313 @default.
- W2015014039 creator A5047870114 @default.
- W2015014039 creator A5050197288 @default.
- W2015014039 date "2011-01-01" @default.
- W2015014039 modified "2023-09-26" @default.
- W2015014039 title "Spectral and intramolecular charge transfer properties in terminal donor/acceptor-substituted all-trans-α,ω-diphenylpolyenes and α,ω-diphenylpolyynes" @default.
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