A discrete/continuum QM/MM MD study of the triplet state of acetone in aqueous solution

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• 作者：Giuseppe Brancato ; Nadia Rega ; Vincenzo Barone
• 关键词：Genetic algorithm ; Steepest descent method ; Chaotic systems ; Neural network
• 刊名：Chemical Physics Letters
• 出版年：2008
• 出版时间：3 March 2008
• 年：2008
• 卷：453
• 期：4-6
• 页码：202-206
• 全文大小：271 K

文摘

The structural and electronic properties of the relatively long-lived (20 μs) triplet state of acetone in aqueous solution have been studied using an effective QM/MM molecular dynamics approach (GLOB model) based on non-periodic boundary conditions and localized basis functions. In particular, the striking consequences of the n → π^* electron promotion on the acetone structure and on its microsolvation have been analyzed in some detail and compared to the behaviour of the acetone ground-state. Moreover, the phosphorescence emission spectrum calculated on sampled molecular configurations, shows a Stokes shift in good agreement with available experimental data.