Ab initio coupled cluster determination of the equilibrium structures of cis - And trans -1,2-difluoroethylene and 1,1-difluoroethylene

Feller D.; Craig N.C.; Groner P.; McKean D.C.

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Ab initio coupled cluster determination of the equilibrium structures of cis - And trans -1,2-difluoroethylene and 1,1-difluoroethylene

机译：从头算耦合簇确定顺式和反式-1,2-二氟乙烯和1,1-二氟乙烯的平衡结构

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The equilibrium structures of cis- and trans-1,2-difluoroethylene and 1,1-difluoroethylene, C_2H_2F_2, have been determined with high-level coupled cluster techniques combined with large basis sets, explicit consideration of core/valence, and scalar relativistic and higher order correlation effects. Excellent agreement was found with new semiexperimental structures, increasing the level of confidence in both approaches. Differences in bond lengths among ethylene and the fluoroethylenes are discussed.

机译：顺式和反式1,2-二氟乙烯和1,1-二氟乙烯C_2H_2F_2的平衡结构已通过高耦合簇技术，大基集，显式考虑核/价，标量相对论和高阶相关效应。人们发现新的半实验结构获得了很好的共识，从而提高了这两种方法的置信度。讨论了乙烯和氟乙烯之间键长的差异。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第1期|共5页
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Feller D.; Craig N.C.; Groner P.; McKean D.C.;
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1. Ab initio coupled cluster determination of the equilibrium structures of cis - And trans -1,2-difluoroethylene and 1,1-difluoroethylene [J] . Feller D., Craig N.C., Groner P., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第1期

机译：从头算耦合簇确定顺式和反式-1,2-二氟乙烯和1,1-二氟乙烯的平衡结构
2. Kinetic parameters of abstraction reactions of OH radical with ethylene, fluoroethylene, cis- and trans-1,2-difluoroethylene and 1,1-difluoroethylene, in the temperature range of 200-400 K: Gaussian-3/B3LYP theory [J] . Ali M.A., Upendra B., Rajakumar B. Chemical Physics Letters . 2011,第4a6期

机译：在200-400 K的温度范围内OH自由基与乙烯，氟乙烯，顺式和反式1,2-二氟乙烯和1,1-二氟乙烯的抽象反应动力学参数：高斯3 / B3LYP理论
3. Equilibrium structures for the cis and trans isomers of 1,2-difluoroethylene and the cis,trans isomer of 1,4-difluorobutadiene [J] . Craig NC., Groner P., McKean DC., International Journal of Quantum Chemistry . 2003,第6期

机译：1,2-二氟乙烯的顺式和反式异构体与1,4-二氟丁二烯的顺式，反式异构体的平衡结构
4. Near-Millimeter Wave Emission Assignments for 1,1-Difluoroethylene [C] . J. P. Sattler, T. L. Worchesky, K. J. Ritter, International Conference on Infrared and Millimeter Waves and Their Applications . 1979

机译：1,1-二氟乙烯的近毫米波发射分配
5. Part 1. Synthesis and bioassay of SNF analogues Part 2. 1,2-addition of organometallic reagents to unprotected juglones and progress toward the synthesis of ravidomycins Part 3. Synthesis of cis-alkenes via a novel copper-mediated cross-coupling of 1,1-dibromoalkenes and halides. [D] . Wang, Pei. 2010

机译：第1部分。SNF类似物的合成和生物测定。第2部分。将有机金属试剂1,2-加成到未保护的聚醚类化合物中，并发展合成雷维霉素。第3部分。通过新型的铜介导的1的交叉偶联合成顺式烯烃。 1-二溴代烯烃和卤化物。
6. Mutagenicity of the halogenated olefin 2-bromo-2-chloro-11-difluoroethylene a presumed metabolite of the inhalation anesthetic halothane. [O] . A J Garro, R A Phillips 1977

机译：卤代烯烃2-溴-2-氯-11-二氟乙烯（一种吸入麻醉性氟烷的代谢产物）的致突变性。
7. Relative Rate and Product Studies of the Reactions of Atomic Chlorine with Tetrafluoroethylene, 1,2-Dichloro-1,2-difluoroethylene, 1,1-Dichloro-2,2-difluoroethylene, and Hexafluoro-1,3-butadiene in the Presence of Oxygen [O] . Thushani N. Herath, Eric C. Clinch, Ivan Orozco, 2016

机译：用四氟乙烯，1,2-二氯-1,2-二氟乙烯，1,1-二氯-2,2-二氟乙烯和六氟-1,3-丁二烯的原子氯反应的相对率和产品研究氧

Ab initio coupled cluster determination of the equilibrium structures of cis - And trans -1,2-difluoroethylene and 1,1-difluoroethylene

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