PMID- 30977655
OWN - NLM
STAT- PubMed-not-MEDLINE
LR  - 20191120
IS  - 1520-5215 (Electronic)
IS  - 1089-5639 (Linking)
VI  - 123
IP  - 19
DP  - 2019 May 16
TI  - On the Elementary Chemical Mechanisms of Unidirectional Proton Transfers: A 
      Nonadiabatic Electron-Wavepacket Dynamics Study.
PG  - 4125-4138
LID - 10.1021/acs.jpca.9b01178 [doi]
AB  - We propose a set of chemical reaction mechanisms of unidirectional proton 
      transfers, which may possibly work as an elementary process in chemical and 
      biological systems. Being theoretically derived based on our series of studies on 
      charge separation dynamics in water splitting by Mn oxides, the present 
      mechanisms have been constructed after careful exploration over the accumulated 
      biological studies on cytochrome c oxidase (CcO) and bacteriorhodopsin. In 
      particular, we have focused on the biochemical findings in the literature that 
      unidirectional transfers of approximately two protons are driven by one electron 
      passage through the reaction center (binuclear center) in CcO, whereas no such 
      dissipative electron transfer is believed to be demanded in the proton transport 
      in bacteriorhodopsin. The proposed basic mechanisms of unidirectional proton 
      transfers are further reduced to two elementary dynamical processes, namely, what 
      we call the coupled proton and electron-wavepacket transfer (CPEWT) and the 
      inverse CPEWT. To show that the proposed mechanisms can indeed be materialized in 
      a molecular level, we construct model systems with possible molecules that are 
      rather familiar in biological chemistry, for which we perform the ab initio 
      calculations of full-dimensional nonadiabatic electron-wavepacket dynamics 
      coupled with all nuclear motions including proton transfers.
FAU - Yamamoto, Kentaro
AU  - Yamamoto K
AD  - Fukui Institute for Fundamental Chemistry , Kyoto University , Sakyou-ku, Kyoto 
      606-8103 , Japan.
FAU - Takatsuka, Kazuo
AU  - Takatsuka K
AUID- ORCID: 0000-0002-5624-1810
AD  - Fukui Institute for Fundamental Chemistry , Kyoto University , Sakyou-ku, Kyoto 
      606-8103 , Japan.
LA  - eng
PT  - Journal Article
DEP - 20190501
PL  - United States
TA  - J Phys Chem A
JT  - The journal of physical chemistry. A
JID - 9890903
EDAT- 2019/04/13 06:00
MHDA- 2019/04/13 06:01
CRDT- 2019/04/13 06:00
PHST- 2019/04/13 06:00 [pubmed]
PHST- 2019/04/13 06:01 [medline]
PHST- 2019/04/13 06:00 [entrez]
AID - 10.1021/acs.jpca.9b01178 [doi]
PST - ppublish
SO  - J Phys Chem A. 2019 May 16;123(19):4125-4138. doi: 10.1021/acs.jpca.9b01178. Epub 
      2019 May 1.