Electrocyclic ring opening of 3,4-dihydro-1,2,4-triazine: an AM1 study of kinetic control exerted by a nitrogen lone pair

Pankaj K Pal; Shubhamoy Chowdhury; Dipankar Datta

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Electrocyclic ring opening of 3,4-dihydro-1,2,4-triazine: an AM1 study of kinetic control exerted by a nitrogen lone pair

机译：3,4-二氢-1,2,4-三嗪的电环开环：氮孤对对动力学控制的AM1研究

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AM1 calculations on the title reaction show that it is endothermic and proceeds thermally via two paths leading to two different isomers of the acyclic product. The path along which the lone pair of the N involved in the breaking C-N bond rotates inward has an energy barrier 5.1kcal mol~(-1) lower than the one where the N lone pair roates outward. The kinetically preferred path yields the energetically higher isomer of H_2C = N-N=C(H)=NH.

机译：AM1对标题反应的计算表明，该反应是吸热的，并通过两条路径进行热反应，导致无环产物的两种不同异构体。与断裂的C-N键有关的N个孤对向内旋转的路径具有比N个孤对向外旋转的能垒低5.1kcal mol·（-1）的能垒。动力学上优选的路径产生在能量上更高的异构体，H_2C = N-N = C（H）= NH。

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《Indian Journal of Chemistry, Section A. Inorganic, Physical, Theoretical & Analytical》 |2002年第11期|共3页
作者
Pankaj K Pal; Shubhamoy Chowdhury; Dipankar Datta;
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中图分类化学;化学工业;
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1. Electrocyclic ring opening of 3,4-dihydro-1,2,4-triazine: an AM1 study of kinetic control exerted by a nitrogen lone pair [J] . Pankaj K Pal, Shubhamoy Chowdhury, Dipankar Datta Indian Journal of Chemistry, Section A. Inorganic, Physical, Theoretical & Analytical . 2002,第11期

机译：3,4-二氢-1,2,4-三嗪的电环开环：氮孤对对动力学控制的AM1研究
2. Efficient Routes to Pyrazolo[3,4-e][1,2,4]triazines and a New Ring System: [1,2,4]Triazino[5,6-d][1,2,3]triazines [J] . Molecules . 2010,第5期

机译：吡唑并[3,4-e] [1,2,4]三嗪和新环系统的有效途径：[1,2,4]三嗪[5,6-d] [1,2,3]三嗪
3. Synthesis of a Novel Heterocyclic System: 7-Methyl-3-methylthio-7,8-dihydro[1,2,4]triazolo[3,4-f][1,2,4]triazine [J] . L. Labanauskas, V. Bucinskaite, D. Bucyte, Chemistry of heterocyclic compounds . 2004,第1期

机译：新型杂环系统的合成：7-甲基-3-甲基硫基-7,8-二氢[1,2,4]三唑[3,4-f] [1,2,4]三嗪
4. A Kinetic Study on the Control of Nitrogen in Molten Slag and Metal [C] . SeungMinHAN, DongJoonMin The 2nd International symposium on clean steel . 2011

机译：熔渣和金属中氮的控制动力学研究
5. Thermodynamic Control of the Electrocyclic Ring Opening of Cyclobutenes: C=X Substituents at C-3 Mask the Kinetic Torquoselectivity [O] . Joann M. Um, Huadong Xu, K. N. Houk, -1

机译：环丁烯的电环开环的热力学控制：C = X在C-3取代基面膜动力学Torquoselectivity
6. Efficient Routes to Pyrazolo[3,4-e][1,2,4]triazines and a New Ring System: [1,2,4]Triazino[5,6-d][1,2,3]triazines [O] . Hamad Mohamed Al-Matar, Khaled Dessouky Khalil, Doa’a Mohamed Al-Dorri, 2010

机译：到吡唑并[3,4-e] [1,2,4]三嗪和新环系统的有效途径：[1,2,4] Triazino [5,6-d] [1,2,3]三嗪

Electrocyclic ring opening of 3,4-dihydro-1,2,4-triazine: an AM1 study of kinetic control exerted by a nitrogen lone pair

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