...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Molecular Structure. Theochem: Applications of Theoretical Chemistry to Organic, Inorganic and Biological Problems >An investigation of internal rotations and analysis of vibrational spectra of dichloroacetyl isocyanate
【24h】

An investigation of internal rotations and analysis of vibrational spectra of dichloroacetyl isocyanate

机译：二氯乙酰基异氰酸酯的内旋研究和振动光谱分析

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 conformational stability and vibrational infrared and Raman spectra of dichloroacetyl isocyanate (CHCl_2CONCO) were investigated by ab initio MP2 and density functional B3LYP calculations using the 6-311++G~(**) basis set. From the potential energy scans of the internal rotations in both the halomethyl and the isocyanate rotors, the molecule was predicted to exist in the cis-cis <=> cis-trans conformational equilibrium. The cis-cis (the hydrogen atom of the CHCl_2 group and the NCO group, both eclipse the carbonyl C=O bond) form was predicted to be the predominant conformation at ambient temperature. Vibrational wavenumbers were computed for the molecule at DFT-B3LYP/6-311++G~(**) level. Normal coordinate calculations were carried out to obtain the potential energy distributions among the symmetry coordinates of the normal modes for the molecule. The theoretical vibrational assignments were compared with experimental ones and the ratio of observed to calculated wavenumbers of about 0.97-1.04 was obtained.
机译：使用6-311 ++ G〜（**）基集，通过从头算MP2和密度泛函B3LYP计算，研究了二氯乙酰基异氰酸酯（CHCl_2CONCO）的构象稳定性以及振动红外光谱和拉曼光谱。从卤代甲基和异氰酸酯转子中的内部旋转的势能扫描，预测该分子以顺式-顺式＝顺式-反式构象平衡存在。据预测，在环境温度下，顺式-顺式（CHCl_2基团和NCO基团的氢原子均覆盖羰基C = O键）是主要的构象。计算了该分子在DFT-B3LYP / 6-311 ++ G〜（**）水平的振动波数。进行正态坐标计算以获得分子的正态模式的对称坐标之间的势能分布。将理论振动分配与实验振动分配进行比较，得出的观察到的波数与计算的波数之比约为0.97-1.04。

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