Journal
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
Volume 200, Issue -, Pages 345-350Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2018.04.048
Keywords
Excited state intramolecular proton transfer; Electronic Spectrum; Frontier molecular orbital; Potential energy surface
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Funding
- Scientific Research Fund of Liaoning Provincial Education Department [LFW201710]
- Natural Science Foundation of Liaoning Province [201602345, 201601095]
- Program of Liaoning Key Laboratory of Semiconductor Light Emitting and Photocatalytic Materials
- Research project of undergraduate teaching reform of higher education in Liaoning Province [2014684]
- Practice and research on the training system of innovative and entrepreneurial ability of Normal University Students [UPRP20140830]
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The double excited state intramolecular proton transfer (ESIPT) mechanisms of porphycene, were theoretically studied. The primary bond lengths, IR vibrational spectra and hydrogen-bond energy indicate that the intramolecular hydrogen bonds were strengthened in the first excited state, which facilitate the ESIPT processes. To elucidate the proposed mechanism, the potential-energy surfaces of the ground state and first excited state were constructed as functions of N H bond lengths and its relative torsional angle rotation. The intramolecular proton transfer of prophycene is more likely to occur through lengthwise pathway and proceed in the concerted coordinated transfer manner. (C) 2018 Elsevier B.V. All rights reserved.
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