caa a22 4500 605487383 CHVBK 20210128100450.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00214-015-1714-7 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1714-7 Double-proton transfer mechanism in 1,8-dihydroxydibenzo[a,c]phenazine: a TDDFT and ab initio study [Elektronische Daten] [Bo Xiao, Jianbo Cheng, Xue-fang Yu] The double-proton transfer mechanism in the newly synthesized molecule 1,8-dihydroxydibenzo[a,c]phenazine containing two hydrogen bonds is investigated by means of the time-dependent density functional theory and resolution-of-identity second-order approximate coupled-cluster methods. Both reaction paths of the concerted and the stepwise mechanisms are examined, and the results show that the double-proton transfer is likely to occur in the excited state following the stepwise mechanism in the gas phase at the lowest excitation energy. Based on the calculated potential energy scheme, the single-proton transfer and the double-proton transfer are likely to coexist, with the former is expected to occupy in a significant number. The concerted reaction path of C 2 symmetry is found to be less preferred compared with the stepwise reaction path, and also could be dynamically open due to the small activation energy. Springer-Verlag Berlin Heidelberg, 2015 Excited-state double-proton transfer nationallicence Concerted nationallicence Stepwise nationallicence Locally excited state nationallicence Potential energy profiles nationallicence Xiao Bo The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Cheng Jianbo The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Yu Xue-fang The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-8 1432-881X 134:9<1 2015 134 214 https://doi.org/10.1007/s00214-015-1714-7 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/s00214-015-1714-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Xiao Bo The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Cheng Jianbo The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 700 1- Yu Xue-fang The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, 264005, Yantai, People's Republic of China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/9(2015-09-01), 1-8 1432-881X 134:9<1 2015 134 214