Forming NCO- in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations

Yurtsever E.; Gianturco F. A.; Wester R.

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Forming NCO- in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations

机译：在稠密分子云中形成NCO-：量子计算中可能的气相化学路径

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The existence of NCO- anions in the interstellar medium (ISM) has been suggested and searched for over the years but without any formal definitive sighting of that molecule. We discuss in this work the possible formation of either NCO- directly or of NCO neutral as a precursor to NCO- formation by electron attachment. We follow simple, gas-phase chemical reactions for which the general features are obtained from accurate quantum calculations. The results are shedding some additional light on the likely presence of this anion in the ISM environment, drawing further information from the specific features of the considered reactions on the additional chemical options that exist for its formation.

机译：多年来，人们已经提出并搜寻了星际介质（ISM）中NCO阴离子的存在，但一直没有对该分子进行任何正式的明确鉴定。我们在这项工作中讨论了通过电子附着直接形成NCO-或形成NCO中性作为NCO-形成前体的可能。我们遵循简单的气相化学反应，其一般特征是通过精确的量子计算获得的。结果为ISM环境中该阴离子的可能存在提供了更多的线索，并从考虑的反应的特定特征中获得了有关其形成的其他化学选择的更多信息。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2016年第27期|共9页
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Yurtsever E.; Gianturco F. A.; Wester R.;
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1. Forming NCO- in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations [J] . Yurtsever E., Gianturco F. A., Wester R. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2016,第27期

机译：在稠密分子云中形成NCO-：量子计算中可能的气相化学路径
2. Molecular structure and conformational properties of N-cyclohexylpiperidine as studied by gas-phase electron diffraction, mass spectrometry, IR spectroscopy and quantum chemical calculations [J] . Shlykov Sergey A., Phien Tran D., Gao Yan, Structural Chemistry . 2015,第5a6期

机译：气相电子衍射，质谱，红外光谱和量子化学计算研究的N-环己基哌啶的分子结构和构象性质
3. Molecular structure and conformational analysis of 3-methyl-3-phenyl-3-silatetrahydropyran. Gas-phase electron diffraction, low temperature NMR and quantum chemical calculations [J] . Shainyan Bagrat A., Kirpichenko Svetlana V., Kleinpeter Erich, Tetrahedron . 2015,第23期

机译：3-甲基-3-苯基-3-硅四氢吡喃的分子结构和构象分析。气相电子衍射，低温NMR和量子化学计算
4. An ESR study and quantum-chemical calculations of alkyl radicals in the matrix of polycrystalline n-alkane irradiated at 77K: effects of intermolecular interactions and carbon chain length on the radical formation [C] . S. R. Allayarov, S. V. Konovalikhin, T. E. Chernysheva Asia Pacific Electron Paramagnetic Resonance/Electron Spin Resonance Symposium . 2002

机译：在77K照射的多晶正烷烃基质中烷基的ESR研究和量子化学计算：分子间相互作用和碳链长对自由基形成的影响
5. Gas-phase chemical models of interstellar molecular clouds. [D] . Lee, Ho-Hsin. 1997

机译：星际分子云的气相化学模型。
6. Forming NCO– in Dense MolecularClouds: Possible Gas-Phase Chemical Paths From Quantum Calculations [O] . E. Yurtsever, F. A. Gianturco, *, -1

机译：在致密分子中形成NCO–云：来自量子计算的可能的气相化学路径
7. Molecular Structure and Benzene Ring Deformation of Three Ethynylbenzenes from Gas-Phase Electron Diffraction and Quantum Chemical Calculations [O] . -1

机译：来自气相电子衍射和量子化学计算的三种乙炔苯的分子结构和苯变形
8. Two-Dimensional Radiation-Hydrodynamics Calculations of the Formation of O-B Association in Dense Molecular Clouds [R] . Klein, R. I., Sandford, M. T., Whitaker, R. W. 1980

机译：二维辐射 - 流体动力学计算密集分子云中O-B缔合的形成

Forming NCO- in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations

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