27 research outputs found
Reactivity Consequences of Steric Reduction in Cyclopentadienyl Chromium β-Diketiminate Complexes
No full textTheoretical Study of Inverted Sandwich Type Complexes of 4d Transition Metal Elements: Interesting Similarities to and Differences from 3d Transition Metal Complexes
No full text
Automated Liquid Injection Field Desorption/Ionization for Fourier Transform Ion Cyclotron Resonance Mass Spectrometry
No full textSpectral Studies of a Cr(PNP)–MAO System for Selective Ethylene Trimerization Catalysis: Searching for the Active Species
No full textA Dichromium(II) BiS(eta(8)-pentalene) double-sandwich complex with a spin equilibrium: Synthetic, structural, magnetic, and theoretical studies
No full textThe new bis(pentalene) complex Cr-2(eta(5):eta(5)-C8H4 (1,4-Si1Pr3))(2) has been synthesized and characterized; it is found to exhibit paramagnetism at room temperature, and solid-state magnetic studies show that the dimer is best modeled as containing a pair of antiferromagnetically interacting S = 1/2 centers with the separation between the singlet ground state and triplet excited state being 2.23 kJ mol(-1). Structural data show a Cr-Cr distance of 2.2514(15) angstrom, consistent with a strong metal-metal interaction. The bonding has been further investigated by density functional, hybrid, and CASPT2 methods. The metal-metal interaction is best described by a double bond with each metal having an 18-electron count. Theory predicts the singlet and triplet states to lie close in energy but puts the triplet state at a slightly lower energy than the singlet. The energy difference predicted by CASPT2 is closest to the experimental value
