...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of structural chemistry >Computational Studies on the Rotamers of 4-Aryl-2-Oxo-1,2,3,4-Tetrahydropyrimidines and 4-Aryl-2-Oxo-1,2-Dihydropyrimidines
【24h】

Computational Studies on the Rotamers of 4-Aryl-2-Oxo-1,2,3,4-Tetrahydropyrimidines and 4-Aryl-2-Oxo-1,2-Dihydropyrimidines

机译：4-芳基-2-氧代1,2,3,4-四氢嘧啶和4-芳基-2-氧代-1,2-二氢嘧啶的旋转式的计算研究

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 potential energy surface of 2-oxo-1,2,3,4-tetrahydropyrimidines (THPMs) is explored by density functional theory at the B3LYP level with a 6-31++G** basis set. All minimum and maximum points display a flat boat conformation of the heterocyclic ring in which the C-4-aryl ring occupies a pseudo-axial position. In order to elucidate the comparative effect of the space orientation of the C-4-aryl ring or the 5-CO group towards the heterocyclic ring on the total energy content of THPM and also the changes in some characteristic bond lengths and angles, these groups are rotated around the C-4-Cn and C-5-C-7 single bonds, respectively. The results indicate an effect of the orientation of the 5-CO group on the investigated parameters compared to that of the C-4-aryl ring. Natural bond orbital (NBO) analysis is carried out to investigate the effect of various intramolecular interactions and also intermolecular interactions with a medium in the calculation on the stabilization energy compared to those in the gas phase calculation. The results indicate that the dipole moments and also the charge densities on the specific atoms are effectively changed by the orientation of the C4-aryl ring and the 5-CO group towards the heterocyclic ring. In addition, bond rotations around the C-4-Cn and C-5-C-7 single bonds in the oxidized compounds 2-oxo-1,2-dihydropyrimidines (DHPMs) are also carried out to compare the effects of these changes with those in THPMs.
机译：通过6-31 ++ G **的B3LYP水平，通过密度泛函理论探讨了2-oxo-1,2,3,4,4-四氢嘧啶（THPMS）的潜在能量表面。所有最小和最大点显示出杂环的扁平船构象，其中C-4-芳基环占据伪轴向位置。为了阐明C-4-芳环或5-CO组的空间取向对杂环的比较效应，对THPM的总能量含量以及一些特征粘合长度和角度的变化，这些组围绕C-4-CN和C-5-C-7单键旋转。结果表明，与C-4-芳基环的相比，5-CO组对所研究参数的取向的影响。进行天然键（NBO）分析，以研究各种分子内相互作用的效果，以及与气相计算中的稳定能量的计算中的培养基分子间相互作用。结果表明，偶极矩和特定原子上的电荷密度通过C4-芳基环和5-CO组朝向杂环的方向有效地改变。另外，还进行了氧化化合物2-氧代-1,2-二氢嘧啶（DHPMS）的C-4-CN和C-5-C-7单键周围的键旋转，以比较这些变化的影响那些在THPMS中。

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