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This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact

Supramolecular coordination complexes --- Metallacages --- helicates --- Anticancer agents --- host-guest chemistry --- Drug delivery --- Antibacterial Agents

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This eBook is a collection of articles from a Frontiers Research Topic. Frontiers Research Topics are very popular trademarks of the Frontiers Journals Series: they are collections of at least ten articles, all centered on a particular subject. With their unique mix of varied contributions from Original Research to Review Articles, Frontiers Research Topics unify the most influential researchers, the latest key findings and historical advances in a hot research area! Find out more on how to host your own Frontiers Research Topic or contribute to one as an author by contacting the Frontiers Editorial Office: frontiersin.org/about/contact

Science: general issues --- Supramolecular coordination complexes --- Metallacages --- helicates --- Anticancer agents --- host-guest chemistry --- Drug delivery --- Antibacterial Agents

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Chelating Agents --- Iron Chelating Agents --- Schiff Bases --- Sulfonamides --- Sulfonamide Mixtures --- Sulfonamide --- Sulfonamide Mixture --- Mixture, Sulfonamide --- Mixtures, Sulfonamide --- Schiff Base --- Base, Schiff --- Bases, Schiff --- Hemoglobins --- Iron Carbonyl Compounds --- Iron Chelates --- Agents, Iron Chelating --- Chelates, Iron --- Chelating Agents, Iron --- Antidotes --- Indicators and Reagents --- Coordination Complexes --- Chelators --- Metal Chelating Agents --- Chelating Agent --- Chelator --- Complexons --- Metal Antagonists --- Agent, Chelating --- Agents, Chelating --- Agents, Metal Chelating --- Antagonists, Metal --- Chelating Agents, Metal --- Chelates --- Sulfamides

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The crystal chemistry of spin crossover (SCO) behavior in coordination compounds can potentially be in association with smart materials—promising materials for applications as components of memory devices, displays, sensors and mechanical devices and, especially, actuators, such as artificial muscles. This Special Issue is devoted to various aspects of SCO and related research, comprising 18 interesting original papers on valuable and important SCO topics. Significant and fundamental scientific attention has been focused on the SCO phenomena in a wide research range of fields of fundamental chemical and physical and related sciences, containing the interdisciplinary regions of chemical and physical sciences related to the SCO phenomena. Coordination materials with bistable systems between the LS and the HS states are usually triggered by external stimuli, such as temperature, light, pressure, guest molecule inclusion, soft X-ray, and nuclear decay. Since the first Hofmann-like spin crossover (SCO) behavior in {Fe(py)2[Ni(CN)4]}n (py = pyridine) was demonstrated, this crystal chemistry motif has been frequently used to design Fe(II) SCO materials to enable determination of the correlations between structural features and magnetic properties.

n/a --- hexadentate ligand --- X-ray diffraction --- structural disorder --- lattice energy --- 2-bis(4-pyridyl)ethane --- thermal hysteresis --- optical conductivity spectrum --- spin-state crossover --- solvate --- single crystal --- spin-crossover transition --- spin-crossover --- cobalt oxide --- amorphous --- metal dithiolene complexes --- qsal ligand --- impurity effect --- 3-triazole --- intermolecular interactions --- spin crossover --- hydrogen bonding --- 1 --- 2 --- optical microscopy --- supramolecular coordination polymer --- paramagnetic ligand --- magnetic susceptibility --- high spin --- [Fe(III)(3-OMesal2-trien)]+ --- aminoxyl --- cobalt(II) ion --- mosaicity --- Fe(III) coordination complexes --- nitroxides --- C–H···? interactions --- Fe(II) --- dithiooxalato ligand --- dinuclear triple helicate --- coordination polymers --- magnetization --- spiral structure --- magnetostructural correlations --- charge-transfer phase transition --- structure phase transition --- magnetic properties --- spin polaron --- substitution of 3d transition metal ion --- iron(II) complexes --- X-ray absorption spectroscopy --- coordination complexes --- crystal engineering --- fatigability --- soft X-ray induced excited spin state trapping --- spin transition --- dipyridyl-N-alkylamine ligands --- coordination polymer --- iron (II) --- iron mixed-valence complex --- chiral propeller structure --- spin cross-over (SCO) --- EPR spectroscopy --- Cu(II) complexes --- solvent effects --- ferromagnetism --- SQUID --- LIESST effect --- low spin (LS) --- 57Fe Mössbauer spectroscopy --- dielectric response --- iron(II) --- hetero metal complex --- atropisomerism --- switch --- Schiff base --- counter-anion --- DFT calculation --- Fe(III) complex --- Fe(II) complex --- high spin (HS) --- reaction diffusion --- thermochromism --- supramolecular isomerism --- phase transition --- magnetic transition --- mononuclear --- [Au(dmit)2]? --- UV-Vis spectroscopy --- phase transitions --- ?-? interactions --- [Au(dddt)2]? --- crystal structure --- linear pentadentate ligand --- ion-pair crystals --- C-H···? interactions --- 57Fe Mössbauer spectroscopy

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Over recent decades, the increase in computational resources, coupled with the popularity of competitive quantum mechanics alternatives (particularly DFT), has promoted the widespread penetration of quantum mechanics calculations into a variety of fields targeting the reactivity of molecules. This book presents a selection of original research papers and review articles illustrating diverse applications of quantum mechanics in the study of problems involving molecules and their reactivity.

Research & information: general --- Pyrophosphate --- electronic structure --- mechanical properties --- optical properties --- first-principles calculations --- chemical reactivity theory --- HSAB principle --- information theory --- quantum mechanics --- regional complementarity rule --- virial theorem --- free radical scavengers --- antioxidants --- fluoxetine --- depressive disorder --- major --- oxidative stress --- DFT calculations --- reactive oxygen species --- porphyrins, density functional theory --- DFT --- surfaces --- self-assembly --- scanning tunneling microscopy --- dispersion --- nanostructures --- solid state --- condensed phase --- [NiFeSe] hydrogenase --- quantum mechanics (QM)/molecular mechanics (MM), geometry optimizations --- vibrational frequency analyses --- Fourier transform infrared (FTIR) frequencies --- Quercetin molecule --- conformational mobility --- hydroxyl group --- transition state --- concerted rotation of the hydroxyl groups --- quantum-chemical calculations --- quantum technology --- chemical kinetics --- reaction rate --- RRKM theory --- master equation --- coordination complexes --- donor–acceptor systems --- partial electronic flows --- phase–current relations --- subsystem phases --- n/a --- donor-acceptor systems --- phase-current relations