对于2 + 2环加成反应，超antara路径真的存在吗？乙烯与乙烯、单线态氧和乙烯酮过渡态的MC-SCF Hessians的分析计算。 - Suppr

Suppr

超能文献

Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene.

作者信息

Bernardi F, Bottoni A, Olivucci M, Robb M A, Schlegel H B, Tonachini G

出版信息

J Am Chem Soc. 1988 Aug 1;110(18):5993-5. doi: 10.1021/ja00226a011.

DOI:10.1021/ja00226a011

PMID:22148771

Abstract

摘要

相似文献

Do supra-antara paths really exist for 2 + 2 cycloaddition reactions? Analytical computation of the MC-SCF Hessians for transition states of ethylene with ethylene, singlet oxygen, and ketene.对于2 + 2环加成反应，超antara路径真的存在吗？乙烯与乙烯、单线态氧和乙烯酮过渡态的MC-SCF Hessians的分析计算。

J Am Chem Soc. 1988 Aug 1;110(18):5993-5. doi: 10.1021/ja00226a011.

[2+2] Cycloaddition reactions of ethylene derivatives with the Si(100)-2 x 1 surface: a theoretical study.乙烯衍生物与Si(100)-2×1表面的[2+2]环加成反应：一项理论研究。

J Phys Chem B. 2005 Mar 24;109(11):5199-206. doi: 10.1021/jp0450080.

Supra-supra, supra-antara, and stepwise-diradical pathways for an observed 16-electron double-[4 + 4] cycloaddition within metal-templated dialkyne dimers (PtX2)2(μ-R2PCCCCPR2)2.观察到的金属模板二炔二聚体 (PtX2)2(μ-R2PCCCCPR2)2 中 16 电子双-[4 + 4]环加成的超超、超间和逐步双自由基途径。

J Phys Chem A. 2011 May 19;115(19):4951-8. doi: 10.1021/jp110918z. Epub 2011 Apr 28.

Reaction paths of the [2+2] cycloaddition of X=C=Y molecules (X, Y=S or O or CH2). Ab initio study.X=C=Y分子（X、Y = S或O或CH₂）的[2+2]环加成反应路径。从头算研究

J Phys Chem A. 2006 Jan 12;110(1):207-18. doi: 10.1021/jp0522260.

A DFT study of the pericyclic/pseudopericyclic character of cycloaddition reactions of ethylene and formaldehyde to buta-1,3-dien-1-one and derivatives.乙烯与甲醛和丁-1,3-二烯-1-酮及其衍生物环加成反应的周环/准周环特征的密度泛函理论研究

J Phys Chem A. 2005 Jun 30;109(25):5636-44. doi: 10.1021/jp050624x.

Mechanistic investigations of the ZnCl2-mediated tandem Mukaiyama aldol lactonization: evidence for asynchronous, concerted transition states and discovery of 2-oxopyridyl ketene acetal variants.ZnCl2 介导的串联 Mukaiyama 羟醛内酯化的机理研究：非同步、协同过渡态的证据及 2-氧代吡啶基烯酮缩醛变体的发现。

J Am Chem Soc. 2012 Feb 15;134(6):3084-94. doi: 10.1021/ja209163w. Epub 2012 Feb 2.

Ab initio study on the mechanism of forming a germanic hetero-polycyclic compound between alkylidenegermylene and ethylene.亚烷基锗烯与乙烯形成锗杂多环化合物机理的从头算研究

J Phys Chem A. 2005 Aug 11;109(31):6970-3. doi: 10.1021/jp0515075.

Product study of the photolysis of ketene and ethyl ethynyl ether at 193.3 nm.193.3纳米波长下乙烯酮和乙炔基乙醚光解的产物研究。

J Phys Chem A. 2005 Aug 18;109(32):7140-50. doi: 10.1021/jp044092g.

Calculating rate constants with updated Hessians using variational transition state theory with multidimensional tunneling.使用具有多维隧穿的变分过渡态理论，通过更新的 Hessian 矩阵计算速率常数。

J Comput Chem. 2007 Aug;28(11):1809-16. doi: 10.1002/jcc.20705.

Mechanism of cycloaddition reactions between ketene and N-silyl-, N-germyl-, and N-stannylimines: a theoretical investigation.乙烯酮与N-硅基、N-锗基和N-锡基胺之间环加成反应的机理：一项理论研究。

J Phys Chem A. 2005 Dec 8;109(48):11022-6. doi: 10.1021/jp054103l.

引用本文的文献

A Non-Orthogonal Block-Localized Effective Hamiltonian Approach for Chemical and Enzymatic Reactions.一种用于化学和酶促反应的非正交块局部有效哈密顿方法。

J Chem Theory Comput. 2010 Jul 13;6(7):2242-2251. doi: 10.1021/ct1001686.

An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane.一种用于化学反应的有效哈密顿分子轨道-价键（MOVB）方法及其应用于硫氢根离子与氯甲烷的亲核取代反应

J Chem Theory Comput. 2009 Jan 1;5(1):174-185. doi: 10.1021/ct800421y.

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane.以醋酸根离子与1,2 - 二氯乙烷的气相S(N)2反应为例看化学反应性的非绝热模型

J Chem Theory Comput. 2009 Jan 1;5(1):1-22. doi: 10.1021/ct800318h.

On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory.基于从头算价键理论构建非绝热和绝热势能面

J Phys Chem A. 2008 Dec 18;112(50):12925-35. doi: 10.1021/jp803050e.

Bifurcations on potential energy surfaces of organic reactions.有机反应势能面上的分支点。

Angew Chem Int Ed Engl. 2008;47(40):7592-601. doi: 10.1002/anie.200800918.

Nonperfect synchronization of reaction center rehybridization in the transition state of the hydride transfer catalyzed by dihydrofolate reductase.二氢叶酸还原酶催化的氢化物转移过渡态中反应中心再杂交的不完全同步。

J Am Chem Soc. 2005 Oct 26;127(42):14879-86. doi: 10.1021/ja054170t.

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验