NDLI: Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study.

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Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Wang, Yi Han, Keli
Description	Author Affiliation: Wang Y ( State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, 116023 Dalian, People's Republic of China.)
Abstract	The geometric structures and mechanisms for hydrogen abstraction from cyclohexane for four high-valent complexes, [Fe IV(O)(TMC)(NCMe)]2+ (where TMC is 1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane; 1-NCMe), the inverted isomer [Fe IV(NCMe)(TMC)(O)]2+ (2-NCMe), [Ru IV(O)(TMC)(NCMe)]2+ (the ruthenium analogue of 1-NCMe; 3-NCMe), and the inverted isomer [Ru IV(NCMe)(TMC)(O)]2+ (4-NCMe), were investigated using density functional theory. The axial NCMe ligand was found to be sterically more hindered in 2-NCMe than in 1-NCMe, which is in accord with the calculated results that the Fe-L axial distance is longer in the former. Both 1-NCMe and 2-NCMe are capable of hydrogen abstraction from cyclohexane via two-state reactivity patterns. In contrast, 3-NCMe and 4-NCMe react with cyclohexane by a single-state mechanism. The reaction pathways computed reveal that 2-NCMe is more reactive than 1-NCMe, in agreement with experimental results, whereas the reactivity of 3-NCMe and 4-NCMe shows little dependence on whether the oxo unit is syn or anti to the four N-methyl groups. Our analysis shows that along the reaction pathway for 2-NCMe in the triplet spin state, the NCMe ligand moves away from the iron center, and therefore the energy of the sigma *2 z (alpha-spin) orbital decreases and an electron is transferred to this orbital. Finally, we calculated the kinetic isotope effect and investigated the relationship between this effect and reaction barriers.
File Format	HTM / HTML
ISSN	09498257
Issue Number	3
Volume Number	15
e-ISSN	14321327
Journal	JBIC Journal of Biological Inorganic Chemistry
Language	English
Publisher	Springer
Publisher Date	2010-03-01
Publisher Place	Germany
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Biochemistry Iron Compounds Chemistry Ruthenium Compounds Hydrogen Isomerism Ligands Models, Molecular Oxygen Quantum Theory Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Biochemistry Inorganic Chemistry

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