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Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations

Adélia J. A. Aquino ; Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria
Felix Plasser ; Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria
Mario Barbatti ; Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria
Hans Lischka ; Institute for Theoretical Chemistry, University of Vienna, Waehringerstrasse 17, A-1090 Vienna, Austria

Puni tekst: engleski, pdf (4 MB) str. 105-114 preuzimanja: 1.023* citiraj
APA 6th Edition
Aquino, A.J.A., Plasser, F., Barbatti, M. i Lischka, H. (2009). Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations. Croatica Chemica Acta, 82 (1), 105-114. Preuzeto s https://hrcak.srce.hr/38627
MLA 8th Edition
Aquino, Adélia J. A., et al. "Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations." Croatica Chemica Acta, vol. 82, br. 1, 2009, str. 105-114. https://hrcak.srce.hr/38627. Citirano 23.02.2020.
Chicago 17th Edition
Aquino, Adélia J. A., Felix Plasser, Mario Barbatti i Hans Lischka. "Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations." Croatica Chemica Acta 82, br. 1 (2009): 105-114. https://hrcak.srce.hr/38627
Harvard
Aquino, A.J.A., et al. (2009). 'Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations', Croatica Chemica Acta, 82(1), str. 105-114. Preuzeto s: https://hrcak.srce.hr/38627 (Datum pristupa: 23.02.2020.)
Vancouver
Aquino AJA, Plasser F, Barbatti M, Lischka H. Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations. Croatica Chemica Acta [Internet]. 2009 [pristupljeno 23.02.2020.];82(1):105-114. Dostupno na: https://hrcak.srce.hr/38627
IEEE
A.J.A. Aquino, F. Plasser, M. Barbatti i H. Lischka, "Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations", Croatica Chemica Acta, vol.82, br. 1, str. 105-114, 2009. [Online]. Dostupno na: https://hrcak.srce.hr/38627. [Citirano: 23.02.2020.]

Sažetak
The excited-state intramolecular proton transfer (ESIPT) is reviewed for several benchmark systems [o-hydroxybenzaldehyde (OHBA), salicylic acid and 2-(2′-hydroxyphenyl)-benzothiazole (HBT)] in order to verify the applicability of the time-dependent density functional theory (TDDFT) and the resolution-of-the-identity approximate second-order coupled cluster (RI-CC2) methods. It was found that these approaches are very well suited for the description of ESIPT processes. A comparative investigation of previous and new excited-state dynamics simulations is performed for HBT, 10-hydroxybenzo[h]quinoline (HBQ), and [2,2′-bipyridyl]-3,3′-diol (BP(OH)2). The time scale for the ESIPT process in these systems ranges in the time interval of 30−40 fs for HBT and HBQ and amounts to about 10 fs for the first proton transfer step in BP(OH)2. The dynamics simulations also show that the proton transfer in HBT is strongly supported by skeletal modes and the proton plays a rather passive role, whereas in HBQ a semipassive mechanism is found due to its increased rigidity in comparison to HBT. The special role of the double proton transfer in BP(OH)2 is discussed as well.

Ključne riječi
density functional theory; on-the-fly dynamics; excited states; proton transfer mechanism

Hrčak ID: 38627

URI
https://hrcak.srce.hr/38627

Posjeta: 1.598 *