On single-electron magnesium bonding formation and the effect of methyl substitution

Yu Dan; Wu Di; Liu Jing-Yao; Li Si-Yi; Li Ying

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On single-electron magnesium bonding formation and the effect of methyl substitution

机译：单电子镁粘结形成及甲基取代的影响

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The complexes formed between MgX2(X = F, H) molecules and alkyl radicals Y [Y = CH3, CH2CH3, CH(CH3)(2), and C(CH3)(3)] have been characterized by using quantum chemical methods. The binding distance in all cases is less than the sum of vdW radii of Mg and C, indicating the formation of a non-covalent interaction, namely single-electron magnesium bond. Energy decomposition analysis reveals that electrostatic and polarization contributions are the major components responsible for the stability of the studied complexes. According to interaction energy, atoms in molecules, and independent gradient model analyses, methyl substitution on electron donor Y imposes a positive effect on its complexation with MgX2. When compared with other nonbonded interactions, the single-electron magnesium bond is found to have strength comparable to those of the single-electron beryllium bond and pi-magnesium bond.

机译：通过使用量子化学方法表征了在MGX2（X = F，H）分子和烷基之间形成的络合物在MgX2（X = F，H）分子和烷基之间的作用。所有情况下的结合距离小于Mg和C的VDW半径的总和，表明形成非共价相互作用，即单电子镁键。能量分解分析表明，静电和极化贡献是负责研究络合物稳定性的主要成分。根据相互作用，分子中的原子和独立梯度模型分析，电子给体Y上的甲基取代对其与MgX2的络合施加了积极影响。与其他非相互作用相比，发现单电子镁键具有与单电子铍键和PI-镁键相当的强度。

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《RSC Advances》 |2020年第57期|共8页
作者
Yu Dan; Wu Di; Liu Jing-Yao; Li Si-Yi; Li Ying;
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作者单位

Jilin Univ Coll Chem Inst Theoret Chem Lab Theoret &

Computat Chem Changchun 130023 Peoples R China;

Jilin Univ Coll Chem Inst Theoret Chem Lab Theoret &

Computat Chem Changchun 130023 Peoples R China;

Jilin Univ Coll Chem Inst Theoret Chem Lab Theoret &

Computat Chem Changchun 130023 Peoples R China;

Tokyo Inst Technol Dept Transdisciplinary Sci &

Engn Meguro Ku 2-12-1 Ookayama Tokyo 1528551 Japan;

Jilin Univ Coll Chem Inst Theoret Chem Lab Theoret &

Computat Chem Changchun 130023 Peoples R China;

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正文语种 eng
中图分类化学;
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1. On single-electron magnesium bonding formation and the effect of methyl substitution [J] . Yu Dan, Wu Di, Liu Jing-Yao, RSC Advances . 2020,第57期

机译：单电子镁粘结形成及甲基取代的影响
2. Theoretical conformational analysis of acetyl‐alanine—methylamide double bond and methyl‐substituted doublebond isosteres of the peptide bond [J] . Deschrijver P., Tourweacute, D. FEBS Letters . 1982,第2期

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3. Oxidative radical cascade cyclization involving C(sp(3))-C(sp(3)), C(sp(3))-C(sp(2)) and C(sp(2))-N bonds formation: direct construction of cyano and methyl substituted polyheterocycles [J] . Shang Jia-Qi, Wang Shi-Sheng, Fu Hong, Organic Chemistry Frontiers . 2018,第12期

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4. A carboxy-methyl cellulose carrier reduces bone formation within a silicate-substituted calcium phosphate scaffold [C] . Melanie Coathup, Charlie Campion, Gordon W Blunn World biomaterials congress . 2016

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5. Copper-catalyzed enantioselective allylic substitutions with organomagnesium and organoaluminum reagents promoted by N-heterocyclic carbenes for the formation of quaternary stereogenic centers. [D] . Mandai, Kyoko. 2010

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6. Synthesis structure and reactivity of a terminal magnesium fluoride compound TpButMeMgF: hydrogen bonding halogen bonding and C–F bond formation [O] . Michael Rauch, Serge Ruccolo, John Paul Mester, 2016

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7. Theoretical conformational analysis of acetyl-alanine—methylamide double bond and methyl-substituted doublebond isosteres of the peptide bond [O] . Deschrijver P., Tourwé D. 1982

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8. Formation of Bicyclic Phosphazenes via the Reactions of Methyl- and Phenylmagnesium Chloride with Hexachloro-cyclotriphosphazene [R] . Harris, P. J., Desorcie, J. L., Allcock, H. R. 1981

机译：甲基 - 苯基氯化镁与六氯环三磷腈反应生成双环磷腈

On single-electron magnesium bonding formation and the effect of methyl substitution

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