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- W2012334750 abstract "As one component of our computational study of zinc-seamed pyrogallol[4]arene nanocapsules, we are investigating small mononuclear and polynuclear zinc complexes. In this article the results of our quantum chemical calculations on Zn(OH)2X2Y and Zn(OH)2X1,2Y2 complexes, where X is water or methanol and Y is pyridine or ammonia, are described. Structures and energetics obtained with the LanL2DZ vs. 6-311+G(d,p) vs. B2(pp) basis sets and DFT vs. MP2 methods are compared and contrasted. The effect of the hydroxide ligands on the preferred zinc coordination number and mode, inner- and outer-shell ligands, and hydrogen-bonding motifs is also examined. Trends in ligand binding energies are discussed. Of particular note is that the B3LYP/LanL2DZ calculations overemphasize the strength of both the conventional and unconventional hydrogen bonds." @default.
- W2012334750 created "2016-06-24" @default.
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- W2012334750 date "2012-03-01" @default.
- W2012334750 modified "2023-10-18" @default.
- W2012334750 title "Multiligand zinc(II) hydroxide complexes: Zn(OH)2X2Y and Zn(OH)2X1,2Y2; X=H2O, CH3OH and Y=NH3, C5H5N" @default.
- W2012334750 cites W1895462836 @default.
- W2012334750 cites W1965069023 @default.
- W2012334750 cites W1966792574 @default.
- W2012334750 cites W1968633694 @default.
- W2012334750 cites W1971401954 @default.
- W2012334750 cites W1976910444 @default.
- W2012334750 cites W1979658138 @default.
- W2012334750 cites W1981016578 @default.
- W2012334750 cites W1982266052 @default.
- W2012334750 cites W1983293906 @default.
- W2012334750 cites W1986220469 @default.
- W2012334750 cites W1986432944 @default.
- W2012334750 cites W1989939217 @default.
- W2012334750 cites W1991345484 @default.
- W2012334750 cites W1994381417 @default.
- W2012334750 cites W1994636559 @default.
- W2012334750 cites W1995643810 @default.
- W2012334750 cites W1996788294 @default.
- W2012334750 cites W2000446167 @default.
- W2012334750 cites W2004027787 @default.
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- W2012334750 cites W2007825054 @default.
- W2012334750 cites W2012660980 @default.
- W2012334750 cites W2014343641 @default.
- W2012334750 cites W2014468790 @default.
- W2012334750 cites W2014854984 @default.
- W2012334750 cites W2020231361 @default.
- W2012334750 cites W2020506600 @default.
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- W2012334750 cites W2064488401 @default.
- W2012334750 cites W2064826073 @default.
- W2012334750 cites W2068322462 @default.
- W2012334750 cites W2072907240 @default.
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- W2012334750 cites W2074515548 @default.
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- W2012334750 doi "https://doi.org/10.1016/j.comptc.2011.12.026" @default.
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