TY - JOUR
T1 - Theoretical studies of proton-coupled electron transfer reactions
AU - Hammes-Schiffer, Sharon
AU - Iordanova, Nedialka
N1 - Funding Information:
This review is dedicated to Jerry Babcock, whose encouragement and enthusiasm has had a substantial impact on our research. We thank Alexander Soudackov and Claudio Carra for helpful discussions. This work was supported by NSF grant CHE-0096357 and NIH grant GM56207.
PY - 2004/4/12
Y1 - 2004/4/12
N2 - A theoretical formulation for proton-coupled electron transfer (PCET) is described. This theory allows the calculation of rates and kinetic isotope effects and provides insight into the underlying fundamental principles of PCET reactions. Applications of this theory to PCET reactions in iron bi-imidazoline complexes, oxoruthenium polypyridyl complexes, osmium-benzoquinone systems, amidinium-carboxylate salt bridges, DNA-acrylamide complexes, and ruthenium polypyridyl-tyrosine systems are summarized. The mechanistic insight gained from theoretical calculations on these model systems is relevant to PCET in more complex biological processes such as photosynthesis and respiration.
AB - A theoretical formulation for proton-coupled electron transfer (PCET) is described. This theory allows the calculation of rates and kinetic isotope effects and provides insight into the underlying fundamental principles of PCET reactions. Applications of this theory to PCET reactions in iron bi-imidazoline complexes, oxoruthenium polypyridyl complexes, osmium-benzoquinone systems, amidinium-carboxylate salt bridges, DNA-acrylamide complexes, and ruthenium polypyridyl-tyrosine systems are summarized. The mechanistic insight gained from theoretical calculations on these model systems is relevant to PCET in more complex biological processes such as photosynthesis and respiration.
KW - Hydrogen
KW - Kinetic isotope effect
KW - Proton-coupled electron transfer
UR - http://www.scopus.com/inward/record.url?scp=1942504864&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=1942504864&partnerID=8YFLogxK
U2 - 10.1016/j.bbabio.2003.07.009
DO - 10.1016/j.bbabio.2003.07.009
M3 - Review article
C2 - 15100013
AN - SCOPUS:1942504864
SN - 0005-2728
VL - 1655
SP - 29
EP - 36
JO - Biochimica et Biophysica Acta - Bioenergetics
JF - Biochimica et Biophysica Acta - Bioenergetics
IS - 1-3
ER -