涉及 HCN 和 HBO 的三聚体中的协同氢键。
Cooperative hydrogen bonding in trimers involving HCN and HBO.
机构信息
Department of Biological and Chemical Sciences, The University of the West Indies, Cave Hill Campus, Barbados.
出版信息
Phys Chem Chem Phys. 2011 Aug 21;13(31):14097-100. doi: 10.1039/c1cp20660e. Epub 2011 Jun 1.
PMID:21633735
Abstract
A computational study of the cooperative effect of hydrogen bonding in linear trimers comprised of HCN and HBO molecules was undertaken at the MP2/6-311++G(2d,2p) level of theory. It was found that the third molecule leads to enhancement of the binding relative to that of the dimer species comprising these monomers. HBO is a better proton acceptor and a weaker proton donor than HCN.
摘要
采用 MP2/6-311++G(2d,2p) 理论水平对由 HCN 和 HBO 分子组成的线性三聚体中氢键协同作用的协同效应进行了计算研究。结果表明，与由这些单体组成的二聚体相比，第三个分子导致结合增强。与 HCN 相比，HBO 是更好的质子受体和较弱的质子供体。
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