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Inverse Ubbelohde effect in the short hydrogen bond of photosystem II: Relation between H/D isotope effect and symmetry in potential energy profile
Author(s) -
Kanematsu Yusuke,
Tachikawa Masanori,
Takano Yu
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24438
Subject(s) - photosystem ii , chemistry , hydrogen , hydrogen bond , kinetic isotope effect , inverse , bond energy , spin isomers of hydrogen , atomic physics , symmetry (geometry) , chemical physics , computational chemistry , molecular physics , physics , deuterium , photosynthesis , molecule , biochemistry , geometry , mathematics , organic chemistry
The short hydrogen bond between tyrosine Y z and D1‐His190 of photosystem II (PSII) was investigated using multicomponent quantum mechanics, where the quantum fluctuation of a hydrogen nucleus was incorporated into electronic structure calculation. Our computation demonstrated that the deuteration for hydrogen in the short hydrogen bond of PSII led to the reduction of the O…N distance. It indicated an inverse Ubbelohde effect typically recognized in strong and symmetric hydrogen‐bonding clusters such as FHF – andH 3O 2 −. We confirmed that the relation between the geometric isotope effect and the symmetry of the potential energy profile of FHF – was reasonably agreed with that of PSII. According to this agreement, the short hydrogen bond in PSII can be regarded as a short strong hydrogen bond. © 2016 Wiley Periodicals, Inc.