caa a22 4500 605488304 CHVBK 20210128100454.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1664-0 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1664-0 A detailed theoretical investigation on the excited-state intramolecular proton-transfer mechanism of 3-BTHPB chemosensor [Elektronische Daten] [Dapeng Yang, Feng Zhao, Rui Zheng, Yusheng Wang, Jian Lv] In the present work, the density functional theory and time-dependent density functional theory (TDDFT) methods have been adopted to investigate the detailed excited-state intramolecular proton-transfer (ESIPT) dynamics of a new chromophore N-(3-(benzo[d]thiazol-2-yl)-4-(hydroxyphenyl)benzamide (Hu et al. in Angew Chem Int Ed 49:4915-4918, 2010). The method we adopted reproduces the absorption and fluorescence spectra reported in the experiment, which demonstrates that the TDDFT theory is reasonable and effective for this chromophore. The phenomenon of hydrogen-bond strengthening in the S1 state based on the primary bond length, bond angles, infrared spectra and the calculated hydrogen-bonding energy indicated the tendency of excited-state proton transfer. The corresponding frontier molecular orbitals and Mulliken's charge distribution as well as natural bond orbital have been analyzed, manifesting that the ESIPT process could happen due to the intramolecular charge transfer. The constructed potential energy curves of the S0 state and S1 state demonstrate that the proton transfer is more likely to occur in the S1 state due to the relative lower barrier. And the ESIPT process can be facilitated on account of the photoexcitation. Springer-Verlag Berlin Heidelberg, 2015 TDDFT nationallicence Infrared spectra nationallicence Frontier molecular orbitals nationallicence ESIPT nationallicence Potential energy curves nationallicence Yang Dapeng College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450045, Zhengzhou, China aut Zhao Feng Mechanical and Electrical Engineering Institute, Jiaozuo University, 454000, Jiaozuo, China aut Zheng Rui College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450045, Zhengzhou, China aut Wang Yusheng College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450045, Zhengzhou, China aut Lv Jian College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450045, Zhengzhou, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-7 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1664-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1664-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yang Dapeng College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450045, Zhengzhou, China aut NATIONALLICENCE 700 1- Zhao Feng Mechanical and Electrical Engineering Institute, Jiaozuo University, 454000, Jiaozuo, China aut NATIONALLICENCE 700 1- Zheng Rui College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450045, Zhengzhou, China aut NATIONALLICENCE 700 1- Wang Yusheng College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450045, Zhengzhou, China aut NATIONALLICENCE 700 1- Lv Jian College of Mathematics and Information Science, North China University of Water Resources and Electric Power, 450045, Zhengzhou, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-7 1432-881X 134:5<1 2015 134 214