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A theoretical investigation about the excited state behavior for 2‐(6'‐hydroxy‐2'‐pyridyl)benzimidazole: The water‐assisted excited state proton transfer process
Author(s) -
Tong Yuping,
Fu Jing,
Ma Juntao
Publication year - 2018
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201700446
Subject(s) - chemistry , excited state , photoexcitation , acetonitrile , molecule , photochemistry , density functional theory , proton , solvent , benzimidazole , intermolecular force , hydrogen bond , computational chemistry , atomic physics , organic chemistry , physics , quantum mechanics
2HPB monomer cannot give rise to the ESIPT process in an aprotic solvent. The strengthening of the excited‐state intermolecular hydrogen bonds and the redistribution of charge promote the water‐assisted ESIPT reaction. The water‐assisted ESIPT reaction of 2HPB–H 2 O is a stepwise process.