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Comparison of Protonation and Anion Binding Preference of Chatt-Type Tungsten Dinitrogen Complex: Dft Studies

https://doi.org/10.2139/ssrn.4772837
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Lessons learned and lessons to be learned for developing homogeneous transition metal complexes catalyzed reduction of N2 to ammonia
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Hydrogenation and cleavage of dinitrogen to ammonia with a zirconium complex
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Structure, reactivity, and spectroscopy of nitrogenase-related synthetic and biological clusters
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
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Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
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Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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Density-functional thermochemistry. III. The role of exact exchange
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A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
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Density Functional Theory Calculations on Rhodamine B and Pinacyanol Chloride. Optimized Ground State, Dipole Moment, Vertical Ionization Potential, Adiabatic Electron Affinity and Lowest Excited Triplet State
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Catalytic Reduction of Dinitrogen to Ammonia at a Single Molybdenum Center
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N 2 Reduction and Hydrogenation to Ammonia by a Molecular Iron-Potassium Complex
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Bimetallic System for Nitrogen Fixation: Ruthenium-Assisted Protonation of Coordinated N 2 on Tungsten with H 2
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Sustainable Ammonia Production Processes
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Molecular and Electronic Structures of Macrocyclic Compounds Formed at Template Synthesis in the M(II)—Thiocarbohydrazide—Diacetyl Triple Systems: A Quantum-Chemical Analysis by DFT Methods
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