Multidimensional description of the aromaticity in planar five-membered NSNS ring systems

Van Droogenbroeck J; Van Alsenoy C; Blockhuys F

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Multidimensional description of the aromaticity in planar five-membered NSNS ring systems

机译：平面五元NSNS环系统中芳香性的多维描述

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The effect of the ring-closing fragment on the aromaticity of planar five-membered rings containing an NSNS fragment is investigated systematically. The influence of changing the group or period number of the ring-closing atom is studied as well as the effect of a substituent on this ring-closing element. Two sets of four five-membered ring systems were investigated. To reach a multidimensional description of the aromaticity, a robust set of geometrical, magnetic and energetic aromaticity criteria were combined. pi-Electron populations based on the stockholder scheme were calculated and lead to a quantity that correlates to the other aromaticity criteria. A third set of molecules was introduced to verify the conclusions.

机译：系统地研究了闭环片段对含有NSNS片段的平面五元环芳香性的影响。研究了改变闭环原子的基团或周期数的影响以及取代基对该闭环元素的影响。研究了两组四个四个五元环系统。为了获得对芳香性的多维描述，组合了一组强大的几何，磁性和高能芳香性标准。计算了基于股东计划的pi电子数量，得出的数量与其他芳香性标准相关。引入第三组分子来验证结论。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2005年第21期|共5页
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Van Droogenbroeck J; Van Alsenoy C; Blockhuys F;
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1. Multidimensional description of the aromaticity in planar five-membered NSNS ring systems [J] . Van Droogenbroeck J, Van Alsenoy C, Blockhuys F The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第21期

机译：平面五元NSNS环系统中芳香性的多维描述
2. The electron localization function description of aromaticity in five-membered rings [J] . D. B. Chesnut, L. J. Bartolotti Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2000,第1期

机译：五元环芳香性的电子定位功能描述
3. The electron localization function description of aromaticity in five-membered rings [J] . D. B. Chesnut, L. J. Bartolotti Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2000,第1期

机译：五元环芳香性的电子定位功能描述
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5. Studies of a Five-Membered Ring Peroxide That Selectively Initiates Ferroptosis in Cancer Cells. [D] . Abrams, Rachel Phillips. 2016

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6. Synthetic Routes to Coumarin(Benzopyrone)-Fused Five-Membered Aromatic Heterocycles Built on the α-Pyrone Moiety. Part 1: Five-Membered Aromatic Rings with One Heteroatom [O] . Eslam Reda El-Sawy, Ahmed Bakr Abdelwahab, Gilbert Kirsch 2021

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Multidimensional description of the aromaticity in planar five-membered NSNS ring systems

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