TY - JOUR
T1 - Theoretical study of piezoelectrochemical reactions in molecular compression chambers
T2 - In-situ generation of molecular hydrogen
AU - Pichierri, Fabio
N1 - Funding Information:
Financial support from the Department of Applied Chemistry (Graduate School of Engineering) of Tohoku University and the Japan Society for the Promotion of Science (JSPS) “Grants-in-Aid for Scientific Research” (Kakenhi-C) Nr. 15K05580 is gratefully acknowledged.
Publisher Copyright:
© 2016 Elsevier B.V.
PY - 2016/9/16
Y1 - 2016/9/16
N2 - Nitrogen-containing molecular compression chambers (MCCs) undergo stepwise protonation followed by a 2-electron reduction step which affords molecular hydrogen in situ. This piezoelectrochemical reaction is favored by the high compression that characterizes the molecular skeleton of MCC and its fluorinated analogue. Besides H2, the MCCs are also capable of trapping molecular fluorine and the small monoatomic gases helium and neon. A topological analysis of the electronic charge density reveals the presence of closed-shell interactions between hosts and guests.
AB - Nitrogen-containing molecular compression chambers (MCCs) undergo stepwise protonation followed by a 2-electron reduction step which affords molecular hydrogen in situ. This piezoelectrochemical reaction is favored by the high compression that characterizes the molecular skeleton of MCC and its fluorinated analogue. Besides H2, the MCCs are also capable of trapping molecular fluorine and the small monoatomic gases helium and neon. A topological analysis of the electronic charge density reveals the presence of closed-shell interactions between hosts and guests.
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U2 - 10.1016/j.cplett.2016.08.071
DO - 10.1016/j.cplett.2016.08.071
M3 - Article
AN - SCOPUS:84984701382
SN - 0009-2614
VL - 661
SP - 125
EP - 130
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -