Does the molecular electrostatic potential reflect the effects of substituents in aromatic systems?

Galabov B.; Nikolova V.; Ilieva S.

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Does the molecular electrostatic potential reflect the effects of substituents in aromatic systems?

机译：分子静电势是否反映了芳族系统中取代基的作用？

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A detailed analysis of the molecular electrostatic potential (MEP) at selected positions in molecular space was performed for a series of substituted benzene derivatives. We show that appropriately selected MEP values can quantitatively reflect the regiospecific effects of substituents on the aromatic ring. Theoretically evaluated electrostatic potentials in close proximity to the ring carbon atoms reflect well both through-space and resonance effects and excellent correlation is established between the MEP values and substituent constants. The best descriptor of the local properties at different ring positions is the electrostatic potential at nuclei (EPN).

机译：针对一系列取代的苯衍生物，对分子空间中选定位置的分子静电势（MEP）进行了详细分析。我们表明，适当地选择MEP值可以定量反映取代基的芳环上的区域专一性的效果。从理论上评估，紧邻环碳原子的静电势很好地反映了空间效应和共振效应，并且在MEP值和取代基常数之间建立了极好的相关性。在不同环位置的局部性质的最好描述是在核上的静电势（EPN）。

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《Chemistry: A European journal》 |2013年第16期|共7页
作者
Galabov B.; Nikolova V.; Ilieva S.;
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正文语种 eng
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关键词
Aromaticity; Electrostatic interactions; Hammett constant; Substituent effects; Throughspace interactions;

机译：芳香性;静电相互作用;Hammett常数;取代基效应;空间相互作用;

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1. Does the molecular electrostatic potential reflect the effects of substituents in aromatic systems? [J] . Galabov B., Nikolova V., Ilieva S. Chemistry: A European journal . 2013,第16期

机译：分子静电势是否反映了芳族系统中取代基的作用？
2. Effects of Heterocyclic Aromatic Substituents on Binding Affinities at Two Distinct Sites of Somatostatin Receptors. Correlation with the Electrostatic Potential of the Substituents [J] . Vidya Prasad, Elizabeth T. Birzin, Cheryl T. McVaugh, Journal of Medicinal Chemistry . 2003,第10期

机译：杂环芳香族取代基对生长抑素受体两个不同位点的结合亲和力的影响。与取代基静电势的相关性
3. Quantification of substituent effects using molecular electrostatic potentials: additive nature and proximity effects [J] . Fareed Bhasha Sayyed, Cherumuttathu H. Suresh New Journal of Chemistry . 2009,第12期

机译：使用分子静电势定量取代基效应：加性和邻近效应
4. Investigating potential effects of RFID systems on the molecular structure of the human insulin [C] . 2010 5th Cairo International Biomedical Engineering Conference . 2010

机译：研究RFID系统对人胰岛素分子结构的潜在影响
5. Teasing Apart Excited-State Intramolecular Proton Transfer (Esipt) Fluorescence: An Evaluation of Solvent, Substituent, and Aromaticity Effects [D] . Lampkin, Bryan J. 2020

机译：戏弄兴奋状态分子内质子转移（ESIPT）荧光：溶剂，取代基和芳香性效应的评价
6. Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Center of Substituted Benzenes Are Due Primarily to through-Space Effects of the Substituents [O] . Steven E. Wheeler, K. N. Houk -1

机译：在阳离子取代效果/π相互作用和静电势取代苯是由于该中心上面主要通过空间的取代基的影响。
7. Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Centers of Substituted Benzenes Are Due Primarily to Through-Space Effects of the Substituents [O] . Steven E. Wheeler, K. N. Houk 2009

机译：阳离子/π相互作用中的取代基效应和上述取代苯的中心的静电电位主要是由于取代基的通过空间效应
8. Calculated Electrostatic Potentials and Local Surface Ionization Energies of Para-Substituted Anilines as Measures of Substituent Effects. (Reannouncement with New Availability Information) [R] . Haeberleinn, M., Murray, J. S., Brinck, T., 1992

机译：计算的对位取代苯胺的静电势和局部表面电离能作为取代基效应的测量。（重新公布新的可用性信息）

Does the molecular electrostatic potential reflect the effects of substituents in aromatic systems?

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