...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Weakly bound complexes of N2O: An ab initio theoretical analysis toward the design of N2O receptors
【24h】

Weakly bound complexes of N2O: An ab initio theoretical analysis toward the design of N2O receptors

机译：N2O的弱结合复合物：N2O受体设计的从头算理论分析

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Ab initio calculations at MP2/6-311++G(2d,2p) and MP2/6-311++G(3df,3pd) computational levels have been used to analyze the interactions between nitrous oxide and a series of small and large molecules that act simultaneously as hydrogen bond donors and electron donors. The basis set superposition error (BSSE) and zero point energy (ZPE) corrected binding energies of small N2O complexes (H2O, NH3, HOOH, HOO center dot, HONH2, HCO2H, H2CO, HCONH2, H2CNH, HC(NH)NH2, SH2, H2CS, HCSOH, HCSNH2) vary between -0.93 and -2.90 kcal/mol at MP2/6-311++G(3df,3pd) level, and for eight large complexes of N2O they vary between -2.98 and -3.37 kcal/mol at the MP2/6-311++G(2d,2p) level. The most strongly bound among small N2O complexes (HCSNH2-N2O) contains a NH center dot center dot N bond, along with S -> N interactions, and the most unstable (H2S-N2O) contains just S -> N interactions. The electron density properties have been analyzed within the atoms in molecules (AIM) methodology. Results of the present study open a window into the nature of the interactions between N2O with other molecular moieties and open the possibility to design N2O abiotic receptors.
机译：已使用MP2 / 6-311 ++ G（2d，2p）和MP2 / 6-311 ++ G（3df，3pd）计算级别的从头算计算来分析一氧化二氮与一系列大小变量之间的相互作用同时充当氢键供体和电子供体的分子。基集叠加误差（BSSE）和零点能量（ZPE）校正了小的N2O配合物（H2O，NH3，HOOH，HOO中心点，HONH2，HCO2H，H2CO，HCONH2，H2CNH，HC（NH）NH2，SH2的结合能） ，H2CS，HCSOH，HCSNH2）在MP2 / 6-311 ++ G（3df，3pd）浓度范围内在-0.93和-2.90 kcal / mol之间变化，对于八种较大的N2O配合物，它们在-2.98和-3.37 kcal /在MP2 / 6-311 ++ G（2d，2p）水平上为mol。在小的N2O配合物中最牢固结合的（HCSNH2-N2O）包含一个NH中心点中心点N键，以及S-> N相互作用，而最不稳定的（H2S-N2O）仅包含S-> N相互作用。已经在分子内原子（AIM）方法中分析了电子密度特性。本研究的结果为了解N2O与其他分子部分之间相互作用的性质打开了一个窗口，并为设计N2O非生物受体提供了可能性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号