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Spin states have a major role in defining the structure, reactivity, magnetic and spectroscopic properties of a molecule. Furthermore it is possible that more than one spin state is energetically accessible for a given molecule. Spin states play an important role in metalloenzymatic reactions (e.g. cytochrome P450cam), in metal‐oxo complexes, in spin‐crossover compounds and even in catalysis processes...
Density functional approximations (DFAs) are often used to predict the energetic of transition metal (TM) compounds although an accurate prediction of the energy difference between close lying states of different spin multiplicity is still challenging. The reliability of density functional theory (DFT) methods for giving a proper description of relative spin state energies depends largely on the functional...
Wavefunction‐based methods have a long tradition in the study of spin states of systems with unpaired electrons. They have been applied in diverse areas and made important contributions to the understanding of many experimental observations. This chapter gives an overview of the most commonly used approaches and illustrates their potential with some examples. It describes transition metal complexes...
This chapter gives an overview of the different available techniques to probe the electronic properties of transition metal complexes or metalloproteins, and focuses on the determination of the spin (and oxidation) state of the metal center. It concentrates on the most appropriate and common techniques to address this issue, including magnetic susceptibility and magnetization measurements, electron...
This chapter provides an overview of the development of spin crossover (SCO), its current status, and possible future developments, and focuses mainly on mononuclear systems. The most widely studied SCO materials involve six‐coordinate transition metal (TM) centers. A major theme of SCO research is the quest for hysteretic materials with transitions centered around room temperature. Extensive research...
This chapter discusses the effects of spin‐changes in various gas‐phase reactions with the focus on reactions where spin‐changes actually accelerate the observed reactions or allow them thermodynamically. The major methods that were used for the investigations of the reactions discussed in the chapter are trapping techniques, guided‐ion beam methods and selected ion flow tube. Typical examples of...
This chapter provides a comprehensive review of the role of spin states in determining the reactivity of biological and chemical catalysts that employ non‐innocent ligands. It presents a survey of the commonly known non‐innocent ligands in chemistry and biology and the various analytical methods that can be used for their identification. In recent years, electron paramagnetic resonance (EPR), Mossbauer,...
This chapter focuses on selected aspects of quantum mechanic/molecular mechanic (QM/MM) simulations, namely the effect of the QM region size on the spin states, the accuracy of obtained spectroscopic and energetic parameters of enzymatic and protein systems. The concept of a Spin‐Hamiltonian (SH) based on QM, and its direct link to experimental observables from spectroscopy, is connected with the...
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