...
  • 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 Study of the Stability and Vibrational Spectra of theβ-Carotene Isomers
【24h】

Density Functional Theory Study of the Stability and Vibrational Spectra of theβ-Carotene Isomers

机译：β-胡萝卜素异构体的稳定性和振动光谱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

A density functional theory analysis of the stability and vibrational spectra of the β-carotene isomers is carriedout. The study includes the 7-, 9-, 11-, 13-, and 15-monocis isomers and the 7,13'-, 9,13-, 9,13'-, 9,15-,11,11'-, and 13,15-dicis isomers. The optimized geometries needed to study the stability of the isomers arecalculated at the B3LYP/6-31G(d) level of theory, and their energies are further recalculated at the higherB3LYP/6-311+G(2d,2p) level. In addition, the Wiberg bond orders and the natural bond orbital charges ofthe isomers are computed study the effect of the torsion of the β-ionone rings on the conjugation degree ofthe polyene chain. The infrared and Raman spectra of the β-carotene isomers are then calculated at the B3LYP/6-31G(d) level, scaling the calculated frequencies with an overall factor to account for the anharmonicityeffects. The calculated frequencies are shown to compare quite well with the experiment, and the normalmodes of the key bands are theoretically interpreted.
机译：对β-胡萝卜素异构体的稳定性和振动光谱进行了密度泛函理论分析。该研究包括7-，9-，11-，13-和15-单顺式异构体以及7,13'-，9,13-，9,13'-，9,15-，11,11'-和13,15-迪西斯异构体。在理论的B3LYP / 6-31G（d）水平上计算了研究异构体稳定性所需的最佳几何构型，并在更高的B3LYP / 6-311 + G（2d，2p）水平上进一步重新计算了它们的能量。此外，通过研究β-紫罗兰酮环的扭转对多烯链共轭程度的影响，计算了异构体的维伯格键阶和自然键轨道电荷。然后在B3LYP / 6-31G（d）水平上计算β-胡萝卜素异构体的红外光谱和拉曼光谱，并用总因子缩放计算的频率，以解决非谐效应。结果表明，计算出的频率可以很好地与实验进行比较，并且可以从理论上解释关键频段的正常模式。

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