Azulenylcarbenes: Rearrangements on the C11H8 Potential Energy Surface

Henkel Stefan; Pollok Corina H.; Schleif Tim; Sander Wolfram

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Azulenylcarbenes: Rearrangements on the C11H8 Potential Energy Surface

机译：ul烯碳烯：C11H8势能表面上的重排

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Four isomeric azulenylcarbenes were synthesized in argon matrices by photolysis of the corresponding diazo precursors, and the photochemistry of these carbenes was studied. The carbenes and their rearranged products were characterized by IR, UV/Vis, and EPR spectroscopy, and the experimental data were compared to results from DFT calculations. While 2-, 5- and 6-azulenylcarbene show triplet ground states, 1-azulenylcarbene exhibits a singlet ground state, in accord with theoretical predictions. The rearrangements of the azulenylcarbenes give access to a number of unusual C11H8 isomers, such as other carbenes and strained allenes.

机译：通过光解相应的重氮前体，在氩气基质中合成了四种异构的氮杂烯基卡宾，并研究了这些碳烯的光化学性质。通过IR，UV / Vis和EPR光谱表征了卡宾及其重排产物，并将实验数据与DFT计算结果进行了比较。与理论预测一致，虽然2-，5-和6-氮杂烯基卡宾显示出三重态基态，但1-氮杂烯基卡宾显示出单重态基态。氮烯基卡宾的重排使得可以使用许多不常见的C11H8异构体，例如其他碳烯和应变的烯。

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《Chemistry: A European journal》 |2016年第35期|共8页
作者
Henkel Stefan; Pollok Corina H.; Schleif Tim; Sander Wolfram;
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正文语种 eng
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carbenes; IR spectroscopy; matrix isolation; photochemistry; photolysis;

机译：卡宾;红外光谱;基质分离;光化学;光解;

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1. Azulenylcarbenes: Rearrangements on the C11H8 Potential Energy Surface [J] . Henkel Stefan, Pollok Corina H., Schleif Tim, Chemistry: A European journal . 2016,第35期

机译：ul烯碳烯：C11H8势能表面上的重排
2. Complete Basis Set ab Initio Computational Exploration of the Lowest Energy, Unimolecular, Triplet Potential Energy Surface for Triplet Oxygen Atom Assisted Acetylene Rearrangement into Vinylidene [J] . Branko S. Jursic The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第29期

机译：三重态氧原子辅助乙炔重排成亚乙烯基的最低能量，单分子，三重态势能面的完整基础集从头算计算探索
3. Ab initio study of rearrangements on the (CH)(2)(BR)(2), R=H, and NH2 potential energy surfaces [J] . McKee ML. Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2000,第19期

机译：从头开始研究（CH）（2）（BR）（2），R = H和NH2势能面上的重排
4. Molecular Dynamics Study of Ballistic Rearrangement of Surface Atoms during High Energy Ion Bombardment on Pd (001) Surface [C] . SangPil Kim, KwangRyeol Lee NSTI BioNano Conference and Trade Show . 2008

机译：PD（001）表面高能量离子轰击过程中表面原子弹道重排的分子动力学研究
5. Investigations of reaction potential energy surfaces by mass-analyzed ion kinetic energy spectrometry [D] . Carpenter, Catherine Joan 2002

机译：质谱分析离子动能谱法研究反应势能面
6. Determination of effective potentials for the stretching of Cα ⋯ Cα virtual bonds in polypeptide chains for coarse-grained simulations of proteins from ab initio energy surfaces of N-methylacetamide and N-acetylpyrrolidine [O] . Adam K. Sieradzan, Harold A. Scheraga, Adam Liwo -1

机译：从N-甲基乙酰胺和N-乙酰吡咯烷的AB Initio能量表面粗粒子粗粒子粗粒子粗粒模拟中CανCα虚拟键的有效电位。
7. Lewis Acid Catalyzed Enantioselective Photochemical Rearrangements on the Singlet Potential Energy Surface [O] . Malte Leverenz, Christian Merten, Andreas Dreuw, 2019

机译：Lewis酸催化了单线势能表面上的对映选择性光化学重排
8. C10H8 Potential Energy Surface: The Azulene-to-Naphthalene Rearrangement [R] . Dewar, M. J., Merz, K. M. 1986

机译：C10H8势能面：azulene-to-Napylene重排

Azulenylcarbenes: Rearrangements on the C11H8 Potential Energy Surface

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