Calculations of Mode-Specific Tunneling of Double-Hydrogen Transfer in Porphycene Agree with and Illuminate Experiment

2014 ◽  
Vol 5 (15) ◽  
pp. 2723-2727 ◽  
Author(s):  
Zahra Homayoon ◽  
Joel M. Bowman ◽  
Francesco A. Evangelista
Keyword(s):  
Hydrogen Transfer ◽  
Double Hydrogen

The long and winding road to new porphycenes

2012 ◽  
Vol 16 (05n06) ◽  
pp. 589-602 ◽  
Author(s):  
Igor Czerski ◽  
Arkadiusz Listkowski ◽  
Jan Nawrocki ◽  
Natalia Urbańska ◽  
Hubert Piwoński ◽  
...  
Keyword(s):  
Fluorescence Polarization ◽  
Hydrogen Transfer ◽  
Single Molecules ◽  
Tert Butyl ◽  
Tautomeric Forms ◽  
By Products ◽  
Double Hydrogen

We describe attempts — not always successful — made over the years to improve the efficiency of porphycene synthesis and to produce novel compounds, custom-designed for specific purposes. New porphycenes are reported, some of them obtained rather unexpectedly as by-products of the planned reactions. Structure and energy computations of possible tautomeric forms in porphycenes substituted by one, two, three, and four tert-butyl groups lead to predictions regarding the kinetics and mechanisms of intramolecular double hydrogen transfer. The occurrence of tautomerization in single molecules of tert-butylsubstituted porphycenes is demonstrated by using fluorescence polarization techniques.

Metal Amidoboranes: Superior Double-Hydrogen-Transfer Agents in the Reduction of Ketones and Imines

2012 ◽  
Vol 18 (43) ◽  
pp. 13885-13892 ◽  
Author(s):  
Weiliang Xu ◽  
Guotao Wu ◽  
Wei Yao ◽  
Hongjun Fan ◽  
Jishan Wu ◽  
...  
Keyword(s):  
Hydrogen Transfer ◽  
Double Hydrogen ◽  
Reduction Of Ketones ◽  
Transfer Agents

scholarly journals Elucidating the Nuclear Quantum Dynamics of Intramolecular Double Hydrogen Transfer in Porphycene

2019 ◽  
Vol 141 (6) ◽  
pp. 2526-2534 ◽  
Author(s):  
Yair Litman ◽  
Jeremy O. Richardson ◽  
Takashi Kumagai ◽  
Mariana Rossi
Keyword(s):  
Quantum Dynamics ◽  
Hydrogen Transfer ◽  
Double Hydrogen

Double Hydrogen Transfer in Low Symmetry Porphycenes

2013 ◽  
Vol 227 (6-7) ◽  
pp. 1009-1020 ◽  
Author(s):  
Piotr Fita ◽  
Piotr Ciacka ◽  
Igor Czerski ◽  
Marek Pietraszkiewicz ◽  
Czeslaw Radzewicz ◽  
...  
Keyword(s):  
Hydrogen Transfer ◽  
Low Symmetry ◽  
Double Hydrogen

scholarly journals Anharmonicity in a double hydrogen transfer reaction studied in a single porphycene molecule on a Cu(110) surface

2018 ◽  
Vol 20 (17) ◽  
pp. 12112-12119 ◽  
Author(s):  
S. Liu ◽  
D. Baugh ◽  
K. Motobayashi ◽  
X. Zhao ◽  
S. V. Levchenko ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Hydrogen Transfer ◽  
Transfer Reaction ◽  
Hydrogen Transfer Reaction ◽  
Bending Mode ◽  
Plane Bending ◽  
Double Hydrogen

A pronounced anharmonicity of the N–H stretching mode in porphycene on Cu(110) is observed in the STM action and conductance spectra. DFT calculations find a strong intermode coupling of the N–H stretching with an in-plane bending mode within porphycene on the surface.

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