Is Hexachloro-cyclo-triphosphazene Aromatic? Evidence from Experimental Charge Density Analysis

Vojtech Jancik; Fernando Cortés-Guzmán; Regine Herbst-Irmer; Diego Matínez- Otero

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Is Hexachloro-cyclo-triphosphazene Aromatic? Evidence from Experimental Charge Density Analysis

机译：六氯 - 环三磷腈芳香族吗？实验电荷密度分析的证据

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Experimental charge density studies of hexachloro- cyclo-triphosphazene (1) and the boat conformation of octachloro-cyclo-tetraphosphazene (2a) were performed to unambiguously describe the origin of the electron delocalization in the P_3N_3 ring in 1. The obtained results were compared to DFT studies in the solid state and the gas phase. Electron density analysis revealed a highly polarized nature of the P-N bonds and a modular structure of the P_3N_3 and P_4N_4 rings, which can be separated into independent Cl_2 PN units with a perfect transferability between the compounds. Further analysis of the source function experimentally proves the presence of negative hyperconjugation involving both out-of-plane and inplane nitrogen electrons as well as electrons of the chlorine atoms. Finally, these results discard the presence of pseudoaromatic delocalization in the nearly planar P_3N_3 ring.

机译：六氯环三磷腈（1）的实验电荷密度研究和八氯环 - 四磷腈（2A）的船构象以毫不用描述P_3N_3环中的电子临床化的来源。比较得到的结果 DFT在固态和气相中的研究。电子密度分析显示P-N键的高偏振性和P_3N_3和P_4N_4环的模块化结构，其可以分离成具有在化合物之间具有完美可转移的独立CL_2PN单元。对源功能的进一步分析通过实验证明存在涉及平面外和入口氮电子以及氯原子的电子的阴性超强缀合的存在。最后，这些结果丢弃了几乎平面P_3N_3环中的伪芳族取代性的存在。

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来源
《Chemistry: A European journal》 |2017年第29期|共5页
作者
Vojtech Jancik; Fernando Cortés-Guzmán; Regine Herbst-Irmer; Diego Matínez- Otero;
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作者单位

Centro Conjunto de Investigacijn en Química Sustentable UAEM-UNAM Car. Toluca-Atlacomulco km. 14.5 50200 Toluca Estado de México (México);

Instituto de Química Universidad Nacional Autjnoma de México Circuito Exterior s/n Ciudad Universitaria 04510 México D.F. (México);

Institut fer Anorganische Chemie Universit?t G?ttingen Tammannstra?e 4 37077 G?ttingen (Germany);

Centro Conjunto de Investigacijn en Química Sustentable UAEM-UNAM Car. Toluca-Atlacomulco km. 14.5 50200 Toluca Estado de México (México);

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正文语种 eng
中图分类应用化学;
关键词
electron density; hexachloro-cyclotriphosphazene; hyperconjugation; quantum chemistry; unit transferability;

机译：电子密度;六氯环三磷腈;超强凝固;量子化学;单位可转移性;

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1. Is Hexachloro-cyclo-triphosphazene Aromatic? Evidence from Experimental Charge Density Analysis [J] . Vojtech Jancik, Fernando Cortés-Guzmán, Regine Herbst-Irmer, Chemistry: A European journal . 2017,第29期

机译：六氯 - 环三磷腈芳香族吗？实验电荷密度分析的证据
2. Experimental charge density and neutron structural study of cis-HMn(CO)(4)PPh3: Comprehensive analysis of chemical bonding and evidence for a C-H center dot center dot center dot H-Mn hydrogen bond [Review] [J] . Abramov YA., Klooster WT., Bullock RM., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1998,第24期

机译：顺式-HMn（CO）（4）PPh3的实验电荷密度和中子结构研究：化学键的综合分析和C-H中心点中心点中心点H-Mn氢键的证据[综述]
3. Experimental charge density and neutron structural study of cis-HMn(CO)(4)PPh3: Comprehensive analysis of chemical bonding and evidence for a C-H center dot center dot center dot H-Mn hydrogen bond [Review] [J] . Abramov YA., Klooster WT., Bullock RM., Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 1998,第24期

机译：顺式-HMn（CO）（4）PPh3的实验电荷密度和中子结构研究：化学键的综合分析和C-H中心点中心点中心点H-Mn氢键的证据[综述]
4. Condition on molecular arrangement to produce graphite from aromatic polyimide PMDA/ODA experimental evidence [C] . . 2002

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5. The experimental charge density in crystals [D] . Yang, Huan-Wang 1997

机译：晶体中的实验电荷密度
6. Application of charge density methods to a protein model compound: Calculation of Coulombic intermolecular interaction energies from the experimental charge density [O] . Xue Li, Guang Wu, Yuriy A. Abramov, 2002

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7. Experimental and Theoretical Charge Density Distribution in Two Ternary Cobalt(III) Complexes of Aromatic Amino Acids [O] . -1

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Is Hexachloro-cyclo-triphosphazene Aromatic? Evidence from Experimental Charge Density Analysis

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