• 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 >Density Functional Theory Studies on Structure,Spectra,and Electronic Properties of 3,7-Dinitrodibenzobromolium Cation and Chloride
【24h】

Density Functional Theory Studies on Structure,Spectra,and Electronic Properties of 3,7-Dinitrodibenzobromolium Cation and Chloride

机译：3,7-二硝基二苯并溴阳离子和氯化物的结构，光谱和电子性质的密度泛函理论研究

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

The structural and electronic properties of the 3,7-dinitrodibenzobromolium cation and chloride were studied using first-principle methods,based on the density functional theory(DFT).Different forms of exchange and correlation functions and basis sets were considered,and their suitability in studying such large molecules were assessed by comparing the calculated results with available X-ray diffraction data.The DFT results were also compared with those obtained previously using the Hartree-Fock(HF)method.The DFT methods improved on the calculated IR and Raman spectra,confirming the superiority of the DFT methods over the HF method in predicting harmonic frequencies,particularly for organic nitro compounds.The geometric parameters obtained using the hybrid DFT methods,such as B3LYP,B3P86,and B3PW91,are compatible with the results of the HF method.The structure of 3,7-dinitrodibenzobromolium chloride was optimized with and without symmetry constraints(such and C_s and C_2v)separately.The C_1 structure obtained from optimization without any symmetry constraints and the C_s structure were proven to be identical,using more-stringent convergence criteria in the structure optimization.Intrinsic reaction coordinate(IRC)calculation was performed,following the frequency calculation for the optimized C_2v structure.The results confirmed that the C_2v structure is the transition structure connecting the two energy minimum stuctures in C_s symmetry.A strong ionic bond is formed between the chloride anion and the 3,7-dinitrodibenzobromolium cation,with a Br-Cl bond length of 2.606 A.Further studies were conducted to obtain the electronic density,electrostatic potential,and charge distribution of the chloride and the cation in its planar form and with the rotation of the nitro group.The charge distribution of other halides are also investigated and discussed.Knowledge of the electron properties is useful for understanding the bonding and biological activities of this molecule.
机译：基于密度泛函理论（DFT），采用第一性原理研究了3,7-二硝基二苯并溴化铵阳离子和氯化物的结构和电子性质，考虑了不同形式的交换和相关函数及基集，并适用于通过将计算结果与可用的X射线衍射数据进行比较，评估了研究此类大分子的方法;还将DFT结果与先前使用Hartree-Fock（HF）方法获得的结果进行了比较。 ，证实了DFT方法在预测谐波频率方面优于HF方法，尤其是对于有机硝基化合物。在混合DFT方法中获得的几何参数（例如B3LYP，B3P86和B3PW91）与HF结果兼容在没有对称约束的情况下（例如C_s和C_2v），分别优化了3,7-二硝基二苯并溴化氯化铵的结构。从优化中获得的C_1结构没有任何对称性约束，并且C_s结构被证明是相同的，在结构优化中使用了更严格的收敛准则。进行了本征反应坐标（IRC）计算，然后是优化的C_2v结构的频率计算。结果证实，C_2v结构是连接两个能量最小结构的过渡结构，呈C_s对称性。氯阴离子与3,7-二硝基二苯并溴阳离子之间形成强离子键，Br-Cl键长为2.606 A进行了进一步的研究，以求得氯化物和阳离子在其平面形式以及硝基的旋转下的电子密度，静电势以及电荷分布。还研究和讨论了其他卤化物的电荷分布。电子性质对于理解该分子的键合和生物学活性很有用。

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