On the nature of inter- and intramolecular interactions involving benzo[h]quinoline and 10-hydroxybenzo[h]quinoline: Electronic ground state vs excited state study

Journal of Molecular Structure(2021)

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摘要
•Proton potential energy profiles decrease upon the influence of the polar solvent.•The metric and electronic parameters are only slightly affected by the solvent.•The OHN hydrogen bond is twice stronger than the CHO and CHπ contacts.•Proton transfer to the acceptor atom is disfavored in the ground state.•Excited-State-Induced Proton Transfer was observed for both systems.
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关键词
Benzo[h]quinoline,Hydrogen bond,DFT,HOMA,SAPT,AIM,TD-DFT
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