• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of chemical crystallography >Synthesis, crystal structure, spectroscopic and electronic properties of (E)-trans-2-(2-(biphenyl-4-ylmethylene)hydrazinyl)-4-(3-methyl-3- phenylcyclobutyl)thiazole
【24h】

Synthesis, crystal structure, spectroscopic and electronic properties of (E)-trans-2-(2-(biphenyl-4-ylmethylene)hydrazinyl)-4-(3-methyl-3- phenylcyclobutyl)thiazole

机译：（E）-反-2-（2-（2-（联苯基-4-基亚甲基）肼基）-4-（3-甲基-3-苯基环丁基）噻唑的合成，晶体结构，光谱和电子性质

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

A new compound of (C_(27)H_(25)N_3S) has been synthesized and characterized by ~1H NMR, ~(13)C NMR, IR, UV-Visible spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2_1/c and crystals of (I) were found approximately 0.5:0.5 ratio to be twinned. The crystal structure is stabilized by N-H???N inter molecular hydrogen bonding. In addition to the molecular geometry and dimeric structure from X-ray experiment, the optimized molecular geometry for monomer and dimer, vibrational frequencies, atomic charges distribution, and total energies of the title compound in the ground state have been calculated using ab initio method. Density Functional Theory (B3LYP) and Hartree-Fock (HF) methods with basis sets 6-31G(d, p) and 3-21G were used in the calculations. Calculated frequencies are in good agreement with the corresponding experimental data. UV-Vis absorption spectra of the compound have been ascribed to their corresponding molecular structure and electrons orbital transitions. Graphical Abstract: A new compound of (C _(27)H_(25)N_3S) has been synthesized and characterized by ~1H NMR, ~(13)C NMR, IR, UV-Visible spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2_1/c and crystals of (I) were found approximately 0.5:0.5 ratio to be twinned.[Figure not available: see fulltext.]
机译：合成了一种新的（C_（27）H_（25）N_3S）化合物，并通过〜1H NMR，〜（13）C NMR，IR，紫外-可见光谱和单晶X射线衍射进行了表征。该化合物在单斜空间群P2_1 / c中结晶，发现（I）的晶体以大约0.5：0.5的比例孪晶。通过N-H 2 -N分子间氢键使晶体结构稳定。除了通过X射线实验获得的分子几何结构和二聚体结构外，还使用从头算方法计算了基态下标题化合物的最佳分子几何结构，包括单体和二聚体，振动频率，原子电荷分布和总能量。计算中使用了具有基集6-31G（d，p）和3-21G的密度泛函理论（B3LYP）和Hartree-Fock（HF）方法。计算出的频率与相应的实验数据非常吻合。该化合物的UV-Vis吸收光谱已经归因于其相应的分子结构和电子轨道跃迁。图形摘要：合成了一种新的（C _（27）H_（25）N_3S）化合物，并通过〜1H NMR，〜（13）C NMR，IR，紫外-可见光谱和单晶X射线衍射进行了表征。该化合物在单斜晶空间群P2_1 / c中结晶，发现（I）的晶体以0.5：0.5的比例孪晶。

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