title: Detailed theoretical investigation of excited-state intramolecular proton transfer mechanism of a new chromophore II.
abstract: In the present work, TDDFT has been used to investigate the excited state intramolecular proton transfer (ESIPT) mechanism of a new chromophore II [Sensors and Actuators B: Chemical. 202 (2014) 1190]. The calculated absorption and fluorescence spectra agree well with experimental results. In addition, two types of II configurations are found in the first excited state (S1), which can be ascribed to the ESIPT reaction. Based on analysis of the calculated infrared (IR) spectra of O-H stretching vibration as well as the hydrogen bonding energies, the strengthening of the hydrogen bond in the S1 state has been confirmed. The frontier molecular orbitals (MOs), Hirshfeld charge distribution and the Natural bond orbital (NBO) have also been analyzed, which displays the tendency of the ESIPT process. Finally, potential energy curves of the S0 and S1 states were constructed, demonstrating that the ESIPT reaction can be facilitated based on the photo-excitation.
authors.affiliation: College of Physics and Chemistry, Liaoning University, Shenyang 110036, PR China.
authors.forename: Yanling
authors.initials: Y
authors.lastname: Cui
authors.affiliation: College of Physics and Chemistry, Liaoning University, Shenyang 110036, PR China.
authors.forename: Yafei
authors.initials: Y
authors.lastname: Li
authors.affiliation: Normal College, Shenyang University, Shenyang 110044, PR China.
authors.forename: Yumei
authors.initials: Y
authors.lastname: Dai
authors.affiliation: Laboratory of Organometallics, Catalysis and Ordered Materials, State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Center for Chemical and Material Engineering, Wuhan University of Technology, Wuhan 430070, PR China.
authors.forename: Francis
authors.initials: F
authors.lastname: Verpoort
authors.affiliation: College of Physics and Chemistry, Liaoning University, Shenyang 110036, PR China; Liaoning Key Laboratory of Semiconductor Light Emitting and Photocatalytic Materials, Liaoning University, Shenyang 110036, PR China. Electronic address: songpeng@lnu.edu.cn.
authors.forename: Peng
authors.initials: P
authors.lastname: Song
authors.affiliation: College of Physics and Chemistry, Liaoning University, Shenyang 110036, PR China. Electronic address: lixinxia@lnu.edu.cn.
authors.forename: Lixin
authors.initials: L
authors.lastname: Xia
keywords: Electronic spectra; Excited state intramolecular proton transfer; Frontier molecular orbitals; Potential energy curves