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首页> 外文期刊>The Journal of Chemical Physics >Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study
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Characteristics of the interaction of azulene with water and hydrogen sulfide: A computational study

机译：z与水和硫化氢相互作用的特征：计算研究

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A computational study was carried out for studying the characteristics of the interaction between azulene and water or hydrogen sulfide. In azulene. . .water complex the water molecule is located with both hydrogen atoms pointing toward the aromatic cloud but displaced to the five-membered ring. Hydrogen sulfide adopts a similar arrangement but located roughly over the central C-C bond of azulene. Calculations show that hydrogen sulfide interacts with azulene more strongly (-4.19 kcal/mol) than water (-3.76 kcal/mol), although this is only revealed at the highest levels of calculation. The nature of the interaction is electrostatic and dispersive in the same percentage for water cluster, whereas for hydrogen sulfide dispersion is the dominant contribution. Clusters containing two water molecules are controlled by the possibility of establishing an O-H center dot center dot center dot O hydrogen bond. As a consequence, the most stable structure corresponds to the interaction between a water dimer and azulene, with an interaction energy amounting to -11.77 kcal/mol. Hydrogen sulfide interaction is stronger with azulene than with itself, so structures with S-H center dot center dot center dot S contact and others, where H2S only interacts with azulene, present similar interaction energies (-8.02 kcal/mol for the most stable one ). (c) 2008 American Institute of Physics.
机译：为了研究a与水或硫化氢之间的相互作用特征而进行了计算研究。在azulene。 。水复合物位于水分子中，两个氢原子都指向芳香云，但被转移到五元环上。硫化氢采用类似的布置，但大致位于a的中央C-C键上方。计算表明，硫化氢与a与氮的相互作用（-4.19 kcal / mol）比水（-3.76 kcal / mol）更强烈，尽管这仅在最高计算水平下才显示出来。对于水团簇，相互作用的性质是静电和分散，百分数相同，而对于硫化氢，分散是主要的贡献。通过建立O-H中心点中心点中心点中心氢键的可能性来控制含有两个水分子的簇。结果，最稳定的结构对应于水二聚体和a烯之间的相互作用，相互作用能为-11.77kcal / mol。硫化氢与a烯的相互作用比其自身更强，因此具有S-H中心点中心点中心点S点接触的结构和其他结构（其中H2S仅与only烯相互作用）表现出相似的相互作用能（最稳定的为-8.02 kcal / mol）。 （c）2008年美国物理研究所。

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