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A systematic study of a series of (19e) [M(COT) 2 ] n , (n=−1 for Th and n=+1 for Ti, Zr, Hf) and (17e) MCpCOT, where Cp and COT represent cyclopentadienyl [C 5 H 5 ] − and cyclooctatetraene [C 8 H 8 ] −2 , respectively, has been performed using relativistic density functional theory with the two components ZORA Hamiltonian for the inclusion...
The coordination and bonding effects of equatorial ligands such as fluoride (F − ), chloride (Cl − ), cyanide (CN − ), isocyanide (NC − ), and carbonate (CO 3−2 ) on uranyl dication (UO 22+ ) has been studied using relativistic density functional theory. The ZORA Hamiltonian was applied for the inclusion of relativistic effects taking into...
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