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- W2950323452 abstract "Several hypotheses to elucidate the linkage isomer preference of the thiocyanate (SCN-) ion have been offered. For complexes with small coordination numbers (i.e., 1 and 2) and groups 11 (Cu-triad) and 12 (Zn-triad) metals, different levels of theory and a variety of basis sets have been employed to study linkage isomerism. Similar results are obtained for all density functionals tested, pure and hybrid. Overall, good agreement, vis-a-vis experimentally identified linkage isomers, is achieved for ab initio techniques, whereas semiempirical quantum mechanical methods show a bias toward S-ligated isomers. Despite the seeming ease for the a priori prediction of the most stable thiocyanate isomers using acid/base principles, this research highlights the sensitivity of quantitative calculations of transition-metal linkage isomerism to the choice of basis set and electron correlation, particularly with post-Hartree−Fock treatments." @default.
- W2950323452 created "2019-06-27" @default.
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- W2950323452 date "2005-09-27" @default.
- W2950323452 modified "2023-10-17" @default.
- W2950323452 title "Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods. Groups 11 and 12 Transition Metals." @default.
- W2950323452 cites W2124108097 @default.
- W2950323452 doi "https://doi.org/10.1002/chin.200539200" @default.
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