...
  • 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 >Room Temperature Gas-Phase Detection and Gibbs Energies of Water Amine Bimolecular Complex Formation
【24h】

Room Temperature Gas-Phase Detection and Gibbs Energies of Water Amine Bimolecular Complex Formation

机译：室温气相检测和吉布斯胺胺双分子复杂形成的能量

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

We have detected the H2O center dot DMA and H2O center dot TMA (DMA, dimethylamine; TMA, trimethylamine) bimolecular complexes at room temperature in the gas phase using Fourier transform infrared spectroscopy. For both complexes, five vibrational bands associated with the H2O molecule are observed and assigned. Within a reduced dimensional local mode framework, we set up a six-dimensional model, including the three H2O vibrational modes and three of the six intermolecular modes, all described with internal curvilinear coordinates. The single points on the potential energy surface and Eckart corrected dipole moment surface are calculated with the CCSD(T)-F12a/cc-pVDZ-F12 method. Combining the measured and calculated transition intensities, we determine the Gibbs energy of complex formation of both complexes from each of the observed bands. The multiple determinations give similar Gibbs energies, for each complex, and increase the confidence in the combined experimental and theoretical approach, and improve the accuracy of the determined Gibbs energies. The average Gibbs energies of complex formation are found to be 5.0 +/- 0.2 and 3.8 +/- 0.2 kJ/mol for H2O center dot DMA and H2O center dot TMA, respectively. In addition to the experimental uncertainty, there is a potential error on the calculated intensities corresponding to 0.4 kJ/mol. However, the small spread among the four determinations suggests that this error is even less. The Gibbs energies of these complexes serve as accurate benchmarks for theoretical approaches that are prevalent in hydrogen bonding and nucleation studies.
机译：我们已经检测到H2O中心点DMA和H2O中心点TMA（DMA，二甲胺; TMA，三甲胺）使用傅里叶变换红外光谱在气相中的室温下的双分子复合物。对于两个复合物，观察和分配与H 2 O分子相关的五个振动带。在减少的尺寸本地模式框架内，我们设置了六维模型，包括三种H2O振动模式和三种分子间模式中的三种，所有这些都用内部曲线坐标描述。用CCSD（T）-F12A / CC-PVDZ-F12方法计算电位能表面和Eckart校正偶极矩阵上的单个点。结合测量和计算的过渡强度，我们确定来自每个观察频段的两个复合物的复杂形成的Gibbs能量。多个测定为每个复合物提供类似的GIBBS能量，并增加对组合实验和理论方法的置信度，提高确定的GIBBS能量的准确性。分别为H2O中心点DMA和H2O中心点TMA的复杂形成的平均吉布斯能量为5.0 +/- 0.2和3.8 +/- 0.2 kJ / mol。除了实验性的不确定性之外，计算出的强度对应于0.4kJ / mol的潜在误差。然而，四个测定中的小差异表明，这种错误甚至更少。这些复合物的GIBBS能量是氢键和成核研究中普遍的理论方法的准确基准。

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