...
  • 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 >Theoretical study on structures and stability of (CP)-P-4 isomers
【24h】

Theoretical study on structures and stability of (CP)-P-4 isomers

机译：（CP）-P-4异构体的结构与稳定性的理论研究

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 structures, energetics, spectroscopies, and stabilities of doublet C4P isomeric species are explored at the DFT/B3LYP, QCISD, and CCSD(T) (singlet-point) levels. A total of 12 minimum isomers and 27 interconversion transition states are located. At the CCSD(T)/6-311G(2df)//QCISD/6-311G(d)+ZPVE level, the lowest-lying isomer is a floppy CCCCP 1 (0.0 kcal/mol) mainly featuring a cumulenic structure C= C=C=C P., which differs much from the analogous C4N radical (.C-Cequivalent toC-Cequivalent toN). The quasi-linearity and the low bending mode of 1 are in contrast to the previous prediction. The second energetically followed isomer PC-cCCC 3 (14.9 kcal/mol) possesses a CCC ring-bonded to CP. The two low-lying isomers are separated by a high-energy ring-closure/open transition state (26.5 kcal/mol) and thus are very promising candidates for future laboratory and astrophysical detection. Furthermore, four high-energy isomers, that is, two bent isomers CCPCC 2 (68.4 kcal/mol) and CCPCC 2' (68.5 kcal/mol) and two cagelike species 10 (56.0 kcal/mol) and 11 (67.9 kcal/mol), are also stabilized by considerable barriers. The present work is the first detailed potential energy survey of CnP clusters and can provide useful information for the investigation of larger CnP radicals and for understanding the isomerism of P-doped C vaporization processes.
机译：在DFT / B3LYP，QCISD和CCSD（T）（单点）水平上研究了双峰C4P异构物种的结构，能量学，光谱学和稳定性。总共找到12个最小异构体和27个相互转换过渡态。在CCSD（T）/ 6-311G（2df）// QCISD / 6-311G（d）+ ZPVE水平上，最低的异构体是松散的CCCCP 1（0.0 kcal / mol），其主要特征是具有堆积结构 C = C = C = C P. ，与类似的C4N基团（ .C-等效于C-等效于N ）有很大不同。准线性和1的低弯曲模式与先前的预测相反。能量紧随的第二种异构体PC-cCCC 3（14.9 kcal / mol）具有与CP环键合的CCC。这两个低洼的异构体被高能闭环/开环过渡态（26.5 kcal / mol）隔开，因此非常有希望用于未来的实验室和天体探测。此外，有四个高能异构体，即两个弯曲异构体CCPCC 2（68.4 kcal / mol）和CCPCC 2'（68.5 kcal / mol），以及两个笼形物质10（56.0 kcal / mol）和11（67.9 kcal / mol） ），也受到相当大的障碍的稳定。本工作是对CnP团簇的首次详细的势能调查，可为研究更大的CnP自由基和理解P掺杂C汽化过程的异构性提供有用的信息。

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