A quantum chemical study of 1,2,4-triazine reactivity in reactions with electrophilic and nucleophilic reagents

Bunev A.; Statsyuk V.; Tudakova Ya.

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A quantum chemical study of 1,2,4-triazine reactivity in reactions with electrophilic and nucleophilic reagents

机译：与亲电子试剂和亲核试剂反应中1,2,4-三嗪反应性的量子化学研究

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B3LYP/6-311+G(d,p) and MP2/6-31G(d,p) methods are used to study the electronic structure of a 1,2,4-triazine molecule. Quantitative characteristics of the reactivity are obtained in the form of atomic charges and Fukui coefficients. Thermodynamic characteristics are determined for the protonation reaction and addition of the hydride anion to a 1,2,4-triazine molecule.

机译：B3LYP / 6-311 + G（d，p）和MP2 / 6-31G（d，p）方法用于研究1,2,4-三嗪分子的电子结构。反应性的定量特征以原子电荷和福井系数的形式获得。确定质子化反应和将氢化物阴离子加到1,2,4-三嗪分子中的热力学特性。

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《Journal of structural chemistry》 |2011年第2期|共4页
作者
Bunev A.; Statsyuk V.; Tudakova Ya.;
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正文语种 eng
中图分类结构化学;
关键词
1; 2; 4-triazine; density functional theory; electronic structure; Fukui coefficients; thermodynamic parameters;

机译：1;2;4-三嗪;密度泛函理论;电子结构;Fukui系数;热力学参数;

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1. A quantum chemical study of 1,2,4-triazine reactivity in reactions with electrophilic and nucleophilic reagents [J] . Bunev A., Statsyuk V., Tudakova Ya. Journal of structural chemistry . 2011,第2期

机译：与亲电子试剂和亲核试剂反应中1,2,4-三嗪反应性的量子化学研究
2. THE CLEAVAGE OF HETEROCYCLIC COMPOUNDS IV. STUDY OF THE REACTIVITY OF THE [1]BENZOTHIENO[2,3-E]-1,2,4-TRIAZINE SYSTEM TOWARDS NUCLEOPHILIC REAGENTS [J] . Jiri Filipcik, Jakub Styskala, Jan Slouka Heterocycles: An International Journal for Reviews and Communications in Heterocyclic Chemistry . 2009,第3期

机译：杂环化合物的裂解IV。 [1]苯并噻吩并[2,3-E] -1,2,4-三嗪系统对亲核试剂的反应性研究
3. Comparison of reactivities of 1-and 4-oxotetrahydrocarbazoles in reactions with nucleophilic and electrophilic reagents [J] . S.Yu.Kukushkin, P.Yu.Ivanov, L.M.Alekseeva, Russian Chemical Bulletin . 2005,第8期

机译：1-和4-氧四氢咔唑与亲核试剂和亲电试剂反应的反应性比较
4. Quantum Chemical Studies on Reactivity of Glycine, Leucine and Aniline towards Nucleophilic and Electrophilic Attacks with Iron [C] . Adamma E.P., Nnabuk E.O., OmoniyI, Biosciences (BIOSCIENCESWORLD), 2010 . 2010

机译：甘氨酸，亮氨酸和苯胺对铁的亲核和亲电攻击的反应性的量子化学研究
5. Inverse electron demand Diels-Alder reactions of 1,2,4-triazines with imidazoles and applications in heterocyclic synthesis. [D] . Lahue, Brian R. 2003

机译：1,2,4-三嗪与咪唑的反电子需求Diels-Alder反应及其在杂环合成中的应用。
6. Enhanced Reactivity in Nucleophilic Acyl Substitution Ion/Ion Reactions using Triazole-Ester Reagents [O] . Jiexun Bu, Zhou Peng, Feifei Zhao, -1

机译：使用三唑酯试剂增强亲核酰基取代离子/离子反应的反应性
7. Studies on the chemical behavior of 3-(nitroacetyl)-1-ethyl-4-hydroxyquinolin-2(1H)-one towards some electrophilic and nucleophilic reagents [O] . Magdy A. Ibrahim, Hany M. Hassanin, Yassin A. Gabr, 2012

机译：研究3-（硝基乙酰基）-1-乙基-4-羟基喹啉-2（1H） - 朝向一些亲泌核和亲核试剂的化学行为
8. Catalytic Depolymerization of Polymers Containing Electrophilic Linkages Using Nucleophilic Reagents. [R] . Hedrick, J. L., Nyce, G. W., Waymouth, R. M. 2005

机译：用亲核试剂催化解聚含亲电键的聚合物。

A quantum chemical study of 1,2,4-triazine reactivity in reactions with electrophilic and nucleophilic reagents

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