Molecular modeling of ring-opening cross metathesis. Distributions of products for the ethenolysis of cis,cis-cycloocta-1,5-diene and cis,cis-1,5-dimethyl-cycloocta-1,5-diene

Tlenkopatchev MA.; Vargas SM.; Fomine S.

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Molecular modeling of ring-opening cross metathesis. Distributions of products for the ethenolysis of cis,cis-cycloocta-1,5-diene and cis,cis-1,5-dimethyl-cycloocta-1,5-diene

机译：开环交叉复分解的分子模型。顺式，顺式-环辛-1,5-二烯和顺式，-1,5-二甲基-环辛-1,5-二烯的乙烯醇分解产物的分布

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The molecular modeling of the products distributions for the ethenolysis of cis,cis-cycloocta-1,5-diene and cis,cis-1,5-dimethyl-cycloocta-1,5-diene at 298.15 K using the B3LYP/6-31G(d, p) level of theory reveals that the concentrations of hexa-1,5-dienes at equilibrium with cyclic and alpha,omega-vinyl-terminated molecules depend on the nature of cyclic diene and cis/traps ratio in linear butadiene oligomers. The selectivity of ring-opening cross metathesis of cycloocta-1,5-diene with cis-but-2-ene as chain transfer agent is higher than that with trans-but-2-ene. (C) 2002 Elsevier Science Ltd. All rights reserved. [References: 36]

机译：使用B3LYP / 6-31G在298.15 K下对顺式，顺式-环辛-1,5-二烯和顺式，1,5-二甲基-环辛-1,5-二烯进行乙烯分解的产物分布的分子模型（d，p）理论水平表明，与环状和α，ω-乙烯基封端的分子处于平衡状态时，hexa-1,5-二烯的浓度取决于线性丁二烯低聚物中环状二烯的性质和顺式/陷阱比。以顺丁-2-烯为链转移剂的环辛-1,5-二烯开环交叉复分解的选择性高于反丁-2-烯。（C）2002 Elsevier ScienceLtd。保留所有权利。 [参考：36]

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《Tetrahedron》 |2002年第24期|共8页
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Tlenkopatchev MA.; Vargas SM.; Fomine S.;
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1. Molecular modeling of ring-opening cross metathesis. Distributions of products for the ethenolysis of cis,cis-cycloocta-1,5-diene and cis,cis-1,5-dimethyl-cycloocta-1,5-diene [J] . Tlenkopatchev MA., Vargas SM., Fomine S. Tetrahedron . 2002,第24期

机译：开环交叉复分解的分子模型。顺式，顺式-环辛-1,5-二烯和顺式，-1,5-二甲基-环辛-1,5-二烯的乙烯醇分解产物的分布
2. Density functional theory study of ring-chain equilibria for the cross-metathesis of cyclohexene and cis,cis-cycloocta-1,5-diene with functionalized olefins [J] . Selena Gutierrez, Arturo Fulgencio, Mikhail A.Tlenkopatchev The Journal of Chemical Thermodynamics . 2006,第4期

机译：环己基与环己烯和顺式，顺式-环辛-1,5-二烯与官能化烯烃的交叉复分解的环链平衡的密度泛函理论研究
3. Production of cis-1,2-Dihydroxy-3-Methylcyclohexa-3,5-Diene (Toluene cis Glycol) by Rhodococcus sp.MA 7249 [J] . Michel Chartrain, Norihiro Ikemoto, Colleen Taylor, Journal of Bioscience and Bioengineering . 2000,第3期

机译：Rhodococcus sp.MA 7249生产顺-1,2-二羟基-3-甲基环己-3,5-二烯（甲苯顺式乙二醇）
4. A Contrastive Molecular Dynamics Simulation Explaining the Tensile Stress Corrosion Ozone Cracking of Cis-1,4-polybutadiene [C] . Wei Zheng, Sizhu Wu The 12th International Symposium on Polymer Physics(PP’2016)(2016年第十二届国际高分子物理学术讨论会）论文集 . 2016

机译：顺式-1,4-聚丁二烯拉伸应力腐蚀臭氧裂解的对比分子动力学模拟
5. NMR and molecular modeling of the heavy-metal complexes of phytochelatins and the cis/trans isomerization kinetics of proline-containing peptides. [D] . Spain, Stephen Micheal. 2003

机译：核磁共振和植物螯合素的重金属配合物的分子模型以及含脯氨酸的肽的顺/反异构化动力学。
6. Dynamic modeling of cis-regulatory circuits and gene expression prediction via cross-gene identification [O] . Li-Hsieh Lin, Hsiao-Ching Lee, Wen-Hsiung Li, 2005

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7. The metabolism of benzene by bacteria. Purification and some properties of the enzyme cis-1,2-dihydroxycyclohexa-3,5-diene (nicotinamide–adenine dinucleotide) oxidoreductase (cis-benzene glycol dehydrogenase) [O] . B. C. Axcell, P. J. Geary 1973

机译：细菌的苯的新陈代谢。纯化和酶CIS-1,2-二羟基环己基-3,5-二烯（烟酰胺 - 腺嘌呤二核苷酸）氧化还原酶（顺式 - 苯乙二醇脱氢酶）的一些性质
8. Electrocyclic Ring Opening of 1 Alpha, 4 Alpha-and 1 Alpha, 4 Beta-Bicyclo(2.2.0)Hexa-2,5-Dienes ('Cis' and 'Trans' Dewar Benzenes): MNDO (Modified Neglect of Diatomic Overlap)Semiempirical Molecular Orbital Calculations. [R] . Dewar, M. J. S., Ford, G. P., Rzepa, H. 1977

机译：1 alpha，4 alpha和1 alpha，4 Beta-Bicyclo（2.2.0）Hexa-2,5-Dienes（'Cis'和'Trans'Dewar Benzenes）的电环开环：mNDO（改为忽略双原子重叠）半经验分子轨道计算。

Molecular modeling of ring-opening cross metathesis. Distributions of products for the ethenolysis of cis,cis-cycloocta-1,5-diene and cis,cis-1,5-dimethyl-cycloocta-1,5-diene

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