Abstract
In this paper, the influence of different substitutions and different positions on proton transfer process of BOHMB derivatives has been systematically studied theoretically. Frontier molecular orbitals (MOs) demonstrate the intramolecular charge transfer and the charge redistribution promotes the occurrence of ESIPT. The substitution and position of NH2 and NO2 groups will regulate the excited‐state energy barrier and thus affect the ESIPT process. More details about this figure will be discussed by Dr. Yaodong Song and his co‐worker on page 576–587 in this issue. image
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