An understanding of the electrophilicucleophilic behavior of electro-deficient 2,3-disubstituted 1,3-butadienes in polar Diels-Alder reactions. A density functional theory study

Domingo LR; Chamorro E; Perez P

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An understanding of the electrophilicucleophilic behavior of electro-deficient 2,3-disubstituted 1,3-butadienes in polar Diels-Alder reactions. A density functional theory study

机译：对极性Diels-Alder反应中缺电的2,3-二取代的1,3-丁二烯的亲电/亲核行为的理解。密度泛函理论研究

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The electrophilicucleophilic behavior of dimethyl 2,3-dimethylenesuccinate 1, an electron-deficient 2,3-disubstituted 1,3-butadiene, in polar Diels-Alder reactions has been studied using DFT methods at the B3LYP/6-31G(d) level of theory. The electronic nature of bonding of the transition structures involved in the cycloaddition reactions of the diene 1 toward the nucleophilically activated dienophile 6 and the strong electrophilically activated dienophile 7 has been carefully examined within the natural bond orbital (NBO) and the topological analysis of the electron localization function (ELF) frameworks. Additionally, a study of the global electrophilicity pattern of the reagents at the ground state was performed. This evidence allows us to rationalize the participation of electron-deficient 2-susbtituted and 2,3-disubstituted 1,3-butadienes as nucleophiles in polar Diels-Alder reactions.

机译：在B3LYP / 6-31G上使用DFT方法研究了极性Diels-Alder反应中缺电子的2,3-二取代的1,3-丁二烯2,3-二亚甲基琥珀酸二甲酯1的亲电/亲核行为）理论水平。已在自然键轨道（NBO）内仔细检查了与二烯1向亲核活化的亲二烯体6和强亲电子活化的亲二烯体7的环加成反应有关的过渡结构键的电子性质本地化功能（ELF）框架。另外，对基态试剂的整体亲电模式进行了研究。该证据使我们能够合理地将缺电子的2位取代的和2,3-二取代的1,3-丁二烯作为亲核试剂参与极性Diels-Alder反应。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2008年第17期|共8页
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Domingo LR; Chamorro E; Perez P;
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LOCALIZATION FUNCTION; TOPOLOGICAL ANALYSIS; CHEMICAL-BONDS; ELECTROPHILICITY INDEX; TRANSITION STRUCTURES; POPULATION ANALYSIS; 4+2 CYCLOADDITIONS; REACTANT POLARITY; PAIR; BUTADIENE;

机译：局部化功能;拓扑分析;化学键;电性指数;过渡结构;种群分析;4 + 2循环载荷;反应极性;对;丁二烯;

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1. An understanding of the electrophilicucleophilic behavior of electro-deficient 2,3-disubstituted 1,3-butadienes in polar Diels-Alder reactions. A density functional theory study [J] . Domingo LR, Chamorro E, Perez P The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第17期

机译：对极性Diels-Alder反应中缺电的2,3-二取代的1,3-丁二烯的亲电/亲核行为的理解。密度泛函理论研究
2. A density functional theory study of secondary orbital overlap in endo cycloaddition reactions. An example of a diels-alder reaction between butadiene and cyclopropene [J] . Branko S.Jursic The Journal of Organic Chemistry . 1997,第10期

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4. Molecular Structures, Rotational Barriers, and Density Functional Theory Studies on 3,5-Diamino-6-(2,3-Dichlorophenyl)-1,2,4-Triazine [C] . Pek-Lan Toh, Suh-Miin Wang International Conference on Computational Science and Engineering . 2019

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7. An Understanding of the Electrophilic/Nucleophilic Behavior of Electro-Deficient 2,3-Disubstituted 1,3-Butadienes in Polar Diels-Alder Reactions. A Density Functional Theory Study [O] . -1

机译：理解极极Diels-Alder反应中的电缺陷2,3-二取代的1,3-丁二烯的电泳/亲核行为。密度泛函理论研究
8. Polar, Functional Diene-Based Materials: Free Radical Polymerization of 2-Cyanomethyl-1,3-Butadiene [R] . Jing, Y. 2000

机译：极性，功能性二烯基材料：2-氰基甲基-1,3-丁二烯的自由基聚合

An understanding of the electrophilicucleophilic behavior of electro-deficient 2,3-disubstituted 1,3-butadienes in polar Diels-Alder reactions. A density functional theory study

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