title: Dinuclear diazene iron and ruthenium complexes as models for studying nitrogenase activity.
abstract: The strength of hydrogen bonds has been investigated in various dinuclear diazene FeII, FeIII, and RuII complexes by use of the recently developed shared-electron number approach. Hydrogen bonding in these compounds plays an essential role in view of designing a model system for nitrogenase activity. The general conclusions for iron-sulfur complexes are: hydrogen bonds can stabilize diazene by at least 20% of the total coordination energy; the strength of the hydrogen bonds can be directly controlled through the hydrogen-sulfur bond length; reducing FeIII centers to FeII can double the hydrogen bond energy.
authors.affiliation: Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Erlangen, Germany. markus.reiher@chemie.uni-erlangen.de
authors.forename: M
authors.initials: M
authors.lastname: Reiher
authors.forename: O
authors.initials: O
authors.lastname: Salomon
authors.forename: D
authors.initials: D
authors.lastname: Sellmann
authors.forename: B A
authors.initials: BA
authors.lastname: Hess
mesh_terms: D006860:Hydrogen Bonding; D007094:Imides / Q000737:chemistry*; D007501:Iron; D008958:Models, Molecular; D015394:Molecular Structure; D009591:Nitrogenase / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*; D012428:Ruthenium; D013816:Thermodynamics
chemical_list: D007094:Imides; D009942:Organometallic Compounds; D012428:Ruthenium; D007501:Iron; D009591:Nitrogenase; C038867:diazene