Preface
From its very foundation, quantum chemistry has been closely accompanying
experiment in search of properties of a coordinate bond and structures of coordination compounds. The impact of the molecular orbital concept exerted on the
model crystal field theory converted it to the ligand field theory which paved the
way to investigate transition metal (TM) systems from first principles. Already early
and of necessity simplified wave function methods were applied to study structures
and other properties of transition metal complexes, but only after the advent of
robust density functional-based methods, the number of quantitative applications
dramatically increased. The number of theoretical works devoted to transition metal
coordination compounds, dealing with their intricate electronic structures, spectral
and magnetic properties, and related catalytic activity has already exceeded ten
thousand, with recent contributions reaching over 500 papers each year. This is an
obvious direction since the electronic properties of coordinated transition metals are
largely responsible for unique activity of TM sites in materials and bio- or inorganic
catalysis, and fine control of an intricate TM chemistry is vital for the progress of
society and environmental safety.
Wide demand for theory-based practical guidelines for designing modern
materials in the fields of medicine, electronics, and sustainable technology compelled the studies on transition metal compounds to verge upon the limits.
However, it was soon recognized that the exact description of advanced electronic
and magnetic properties of TM sites in materials required involvement of high-level
theoretical approaches, more demanding than standard density functional theory
(DFT). This prompted us to design this book as a collection of chapters, dealing
with both the advancements in correlated wave function theory, making it still more
accurate but less costly, and summarizing the attempts to upgrade DFT methods to
make them sufficiently accurate to become robust and reliable tools for quantitative
predictions. On the other hand, the quest for exact description of electron
density-based properties of coordinated transition metals is challenging to both
theory and experiment; thus, the interplay between these two areas remains in the
focus of consecutive chapters devoted to selected subfields, here spin-related
phenomena, spectroscopic, electrochemical, and catalytic properties of TM in
v
From its very foundation, quantum chemistry has been closely accompanying
experiment in search of properties of a coordinate bond and structures of coordination compounds. The impact of the molecular orbital concept exerted on the
model crystal field theory converted it to the ligand field theory which paved the
way to investigate transition metal (TM) systems from first principles. Already early
and of necessity simplified wave function methods were applied to study structures
and other properties of transition metal complexes, but only after the advent of
robust density functional-based methods, the number of quantitative applications
dramatically increased. The number of theoretical works devoted to transition metal
coordination compounds, dealing with their intricate electronic structures, spectral
and magnetic properties, and related catalytic activity has already exceeded ten
thousand, with recent contributions reaching over 500 papers each year. This is an
obvious direction since the electronic properties of coordinated transition metals are
largely responsible for unique activity of TM sites in materials and bio- or inorganic
catalysis, and fine control of an intricate TM chemistry is vital for the progress of
society and environmental safety.
Wide demand for theory-based practical guidelines for designing modern
materials in the fields of medicine, electronics, and sustainable technology compelled the studies on transition metal compounds to verge upon the limits.
However, it was soon recognized that the exact description of advanced electronic
and magnetic properties of TM sites in materials required involvement of high-level
theoretical approaches, more demanding than standard density functional theory
(DFT). This prompted us to design this book as a collection of chapters, dealing
with both the advancements in correlated wave function theory, making it still more
accurate but less costly, and summarizing the attempts to upgrade DFT methods to
make them sufficiently accurate to become robust and reliable tools for quantitative
predictions. On the other hand, the quest for exact description of electron
density-based properties of coordinated transition metals is challenging to both
theory and experiment; thus, the interplay between these two areas remains in the
focus of consecutive chapters devoted to selected subfields, here spin-related
phenomena, spectroscopic, electrochemical, and catalytic properties of TM in
v