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• W2057604461 startingPage "7185" @default.
• W2057604461 abstract "The reliability of the two-layered ONIOM (our own N-layered molecular orbital + molecular mechanics) method was examined for the investigation of the SN2 reaction pathway (reactants, reactant complexes, transition states, product complexes, and products) between CH3Cl and an OH- ion in microsolvation clusters with one or two water molecules. Only the solute part, CH3Cl and OH-, was treated at a high level of molecular orbital (MO) theory, and all solvent water molecules were treated at a low MO level. The ONIOM calculation at the MP2 (Møller−Plesset second order perturbation)/aug-cc-pVDZ (augmented correlation-consistent polarized valence double-ζ basis set) level of theory as the high level coupled with the B3LYP (Becke 3 parameter-Lee-Yag-Parr)/6-31+G(d) as the low level was found to reasonably reproduce the “target” geometries at the MP2/aug-cc-pVDZ level of theory. The energetics can be further improved to an average absolute error of <1.0 kcal/mol per solvent water molecule relative to the target CCSD(T) (coupled cluster singles and doubles with triples by perturbation)/aug-cc-pVDZ level by using the ONIOM method in which the high level was CCSD(T)/aug-cc-pVDZ level with the low level of MP2/aug-cc-pVDZ. The present results indicate that the ONIOM method would be a powerful tool for obtaining reliable geometries and energetics for chemical reactions in larger microsolvated clusters with a fraction of cost of the full high level calculation, when an appropriate combination of high and low level methods is used. The importance of a careful test is emphasized." @default.
• W2057604461 created "2016-06-24" @default.
• W2057604461 creator A5014335328 @default.
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• W2057604461 date "2001-07-07" @default.
• W2057604461 modified "2023-09-23" @default.
• W2057604461 title "ONIOM Study of Chemical Reactions in Microsolvation Clusters: (H₂O)<i>_n</i>CH₃Cl + OH^-(H₂O)<i>_m</i> (<i>n</i> + <i>m</i> = 1 and 2)" @default.
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• W2057604461 doi "https://doi.org/10.1021/jp004623a" @default.
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