Characterization of synthetic oxomanganese complexes and the inorganic core of the O-2-evolving complex in photosystem - II: Evaluation of the DFT/B3LYP level of theory

E M  Sproviero; J A  Gascon; J P  McEvoy; G W  Brudvig; V S  Batista

doi:10.1016/j.jinorgbio.2006.01.017

Characterization of synthetic oxomanganese complexes and the inorganic core of the O-2-evolving complex in photosystem - II: Evaluation of the DFT/B3LYP level of theory

E M Sproviero, J A Gascon, J P McEvoy, G W Brudvig, V S Batista

Research output: Contribution to journal › Literature review › peer-review

Original language	English
Pages (from-to)	786-800
Number of pages	15
Journal	Journal of inorganic biochemistry
Volume	100
Issue number	4
DOIs	https://doi.org/10.1016/j.jinorgbio.2006.01.017
Publication status	Published - Apr 2006

Keywords

DFT/B3LYP
photosystem II
O-2-evolving complex
oxomanganese complex
exchange coupling
DENSITY-FUNCTIONAL THEORY
OXYGEN-EVOLVING COMPLEX
TRANSITION-METAL-COMPLEXES
O BOND FORMATION
PHOTOSYNTHETIC WATER OXIDATION
RAY-ABSORPTION SPECTROSCOPY
EXCHANGE-CORRELATION FUNCTIONALS
IRON-SULFUR CLUSTERS
MANGANESE CLUSTER
ELECTRONIC-STRUCTURE

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10.1016/j.jinorgbio.2006.01.017

Cite this

@article{4f8b916e412a480bbb10e00d8b2fac55,

title = "Characterization of synthetic oxomanganese complexes and the inorganic core of the O-2-evolving complex in photosystem - II: Evaluation of the DFT/B3LYP level of theory",

keywords = "DFT/B3LYP, photosystem II, O-2-evolving complex, oxomanganese complex, exchange coupling, DENSITY-FUNCTIONAL THEORY, OXYGEN-EVOLVING COMPLEX, TRANSITION-METAL-COMPLEXES, O BOND FORMATION, PHOTOSYNTHETIC WATER OXIDATION, RAY-ABSORPTION SPECTROSCOPY, EXCHANGE-CORRELATION FUNCTIONALS, IRON-SULFUR CLUSTERS, MANGANESE CLUSTER, ELECTRONIC-STRUCTURE",

author = "Sproviero, {E M} and Gascon, {J A} and McEvoy, {J P} and Brudvig, {G W} and Batista, {V S}",

year = "2006",

month = apr,

doi = "10.1016/j.jinorgbio.2006.01.017",

language = "English",

volume = "100",

pages = "786--800",

journal = "Journal of inorganic biochemistry",

issn = "0162-0134",

publisher = "Elsevier Inc.",

number = "4",

}

Characterization of synthetic oxomanganese complexes and the inorganic core of the O-2-evolving complex in photosystem - II: Evaluation of the DFT/B3LYP level of theory. / Sproviero, E M ; Gascon, J A ; McEvoy, J P et al.
In: Journal of inorganic biochemistry, Vol. 100, No. 4, 04.2006, p. 786-800.

Research output: Contribution to journal › Literature review › peer-review

TY - JOUR

T1 - Characterization of synthetic oxomanganese complexes and the inorganic core of the O-2-evolving complex in photosystem - II: Evaluation of the DFT/B3LYP level of theory

AU - Sproviero, E M

AU - Gascon, J A

AU - McEvoy, J P

AU - Brudvig, G W

AU - Batista, V S

PY - 2006/4

Y1 - 2006/4

KW - DFT/B3LYP

KW - photosystem II

KW - O-2-evolving complex

KW - oxomanganese complex

KW - exchange coupling

KW - DENSITY-FUNCTIONAL THEORY

KW - OXYGEN-EVOLVING COMPLEX

KW - TRANSITION-METAL-COMPLEXES

KW - O BOND FORMATION

KW - PHOTOSYNTHETIC WATER OXIDATION

KW - RAY-ABSORPTION SPECTROSCOPY

KW - EXCHANGE-CORRELATION FUNCTIONALS

KW - IRON-SULFUR CLUSTERS

KW - MANGANESE CLUSTER

KW - ELECTRONIC-STRUCTURE

U2 - 10.1016/j.jinorgbio.2006.01.017

DO - 10.1016/j.jinorgbio.2006.01.017

M3 - Literature review

SN - 0162-0134

VL - 100

SP - 786

EP - 800

JO - Journal of inorganic biochemistry

JF - Journal of inorganic biochemistry

IS - 4

ER -