caa a22 4500 606181857 CHVBK 20210128100813.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s10876-014-0830-1 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0830-1 The Charge Transfer Phenomenon in Benzene-Pyrene-Sulfoxide/Methanol System: Role of the Intermolecular Hydrogen Bond in Excited States [Elektronische Daten] [Jinfeng Zhao, Junsheng Chen, Peng Song, Jianyong Liu, Fengcai Ma] Sulfoxide is an ideal functional group containing S=O for exploring excited-state hydrogen bond dynamics. Benzene-pyrene-sulfoxide (BPS) molecule, as one of the important fluorescent chemosensors, was selected to complete the hydrogen bond dynamics of sulfoxides functional group connecting to methanol (MeOH). The ground-state and excited-state geometric structures were investigated based on density functional theory and the time-dependent density functional theory methods, respectively. The calculated absorption and emission spectra of BPS chemosensor agreed well with the experimental results, demonstrating the theory we adopted is reasonable and effective. The phenomenon of variable-length S=O and H-O bands in the first excited state (S1) as well as variable-short hydrogen bond S=O···H-O demonstrated that the intermolecular hydrogen bond were strengthened. Bathochromic shift stretching vibrational modes of both S=O and H-O regions in the S1 state manifested hydrogen bond were strengthened authentically. In addition, the frontier molecular orbitals (MOs), depicting the nature of the electronically excited states, supported that the S1 state of BPS-MeOH was a local excited state with a π-π* transition, whereas the second excited state was the charge transfer state. Springer Science+Business Media New York, 2014 Electronic spectra nationallicence Frontier molecular orbital nationallicence Intermolecular hydrogen bond nationallicence Infrared spectra nationallicence Zhao Jinfeng State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, China aut Chen Junsheng State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, China aut Song Peng Department of Physics and Chemistry, Liaoning University, 110036, Shenyang, People's Republic of China aut Liu Jianyong State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, China aut Ma Fengcai Department of Physics and Chemistry, Liaoning University, 110036, Shenyang, People's Republic of China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/5(2015-09-01), 1463-1472 1040-7278 26:5<1463 2015 26 10876 https://doi.org/10.1007/s10876-014-0830-1 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/s10876-014-0830-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Zhao Jinfeng State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, China aut NATIONALLICENCE 700 1- Chen Junsheng State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, China aut NATIONALLICENCE 700 1- Song Peng Department of Physics and Chemistry, Liaoning University, 110036, Shenyang, People's Republic of China aut NATIONALLICENCE 700 1- Liu Jianyong State Key Lab of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023, Dalian, China aut NATIONALLICENCE 700 1- Ma Fengcai Department of Physics and Chemistry, Liaoning University, 110036, Shenyang, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/5(2015-09-01), 1463-1472 1040-7278 26:5<1463 2015 26 10876