Intracluster electron transfer and reactions in alkali metal-methacrylate clusters

Journal of Physical Chemistry A

Volumn 105, Issue 42, 2001, Pages 9649-9658

  Tsunoyama, Hironori ^a   Ohshimo, Keijiro ^a   Misaizu, Fuminori ^a   Ohno, Koichi ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

INTRACLUSTER REACTIONS;

CHARGE TRANSFER; DISSOCIATION; METALLORGANIC POLYMERS; OLIGOMERS; PHOTOIONIZATION;

ALKALI METAL COMPOUNDS;

EID: 0035950815     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0118930     Document Type: Article

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39. For simplicity, we optimize the structure of MA - water 1:1 cluster instead of MMA - water at B3LYP/6-31+G(d) level. Two stationary points are found; the H atom of water binds to carbonyl oxygen (a) and that binds to methoxy oxygen (b). Binding energies with BSSE correction in both complexes are estimated to be 5.82 and 3.27 kcal/mol for (a) and (b), respectively. From the results of previous calculations (in ref 15), the binding energy between Na and carbonyl O was estimated to be 10.6 kcal/mol, and that between Na and methoxy O was 1.2 kcal/mol.