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Guangzhan Han, Yanli Ding, Ping Qian, Chao Zhang and Wei Song Theoretical investigation of gas phase ethanol–(water)n (n = 1–5) clusters and comparison with gas phase pure water clusters (water)n (n = 2–6) International Journal of Quantum Chemistry 113

Version of Record online: 25 OCT 2012 | DOI: 10.1002/qua.24352

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Hydrogen-bond cooperativity is studied in both gas phase ethanol-water–clusters and pure water clusters. For cyclic structures, the cooperative effect in the former is observed to be stronger than that in the latter with an increasing number of water molecules. In the case of ethanol–(water)5 and (water)6 structures, the cooperative effect is larger when alcohol molecules are present.

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