• 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 >Vibrational Spectroscopic Properties of Hydrogen Bonded Acetonitrile Studied by DFT
【24h】

Vibrational Spectroscopic Properties of Hydrogen Bonded Acetonitrile Studied by DFT

机译：DFT研究氢键乙腈的振动光谱性质

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

Vibrational properties (band position,Infrared and Raman intensities) of the acetonitrile C=N stretching mode were studied in 27 gas-phase medium intensity (length range:= 1.71-2.05 A;-A￡ range = 13-48 kJ/mol) hydrogen-bonded 1:1 complexes of CH3CN with organic and inorganic acids using density functional theory (DFT) calculations [B3LYP-6-31++G(2d,2p)].Furthermore,general characteristics of the hydrogen bonds and vibrational changes in the OH stretching band of the acids were also considered.Experimentally observed blue-shifts of the C ident to N stretching band promoted by the hydrogen bonding,which shortens the triple bond length,are very well reproduced and quantitatively depend on the hydrogen bond length.Both predicted enhancement of the infrared and Raman v(C ident to N) band intensities are in good agreement with the experimental results.Infrared band intensity increase is a direct function of the hydrogen bond energy.However,the predicted increase in the Raman band intensity increase is a more complex function,depending simultaneously on the characteristics of both the hydrogen bond (C ident to N bond length) and the H-donating acid polarizability.Accounting for these two parameters,the calculated v(C ident to N) Raman intensities of the complexes are explained with a mean error of ±2.4%.
机译：在27种气相介质强度（长度范围：= 1.71-2.05 A; -A ￡范围= 13-48 kJ / mol）中研究了乙腈C = N拉伸模式的振动特性（能带位置，红外和拉曼强度） CH3CN与有机酸和无机酸的氢键1：1配合物，使用密度泛函理论（DFT）计算[B3LYP-6-31 ++ G（2d，2p）]。此外，氢键的一般特征和分子中的振动变化实验观察到，氢键促进了Cident向N拉伸带的蓝移，缩短了三键的长度，再现性很好，并定量地取决于氢键的长度。红外和拉曼v（C ident to N）谱带强度的预测增强都与实验结果吻合。红外谱带强度的增加是氢键能的直接函数。但是，预测的拉曼谱带强度的增加一世ncrease是一个更复杂的函数，同时取决于氢键（C与N键的长度相同）和氢供体酸极化率的特性。考虑这两个参数，计算出的v（C与N的拉曼强度）解释的配合物的平均误差为±2.4％。

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