Výsledky vyhledávání - "Min-Hsiung Lien"

Computational Study on the Effects of Substituents and Functional Groups in the Isomerization of 1- and 2-Substituted Propenes, Acetaldimines, and Aldehydes

Autor: Chi-Hsiang Chuang, Min-Hsiung Lien

Publikováno v: European Journal of Organic Chemistry. 2004:1432-1443

We have performed ab initio molecular orbital calculations on 1- and 2-substituted propenes, acetaldimines, and aldehydes — H3CC(X)=Y and XCH2CH=Y (Y = CH2, NH, O; X = H, CH3, NH2, OH, F) — to investigate the effects that substituents and functio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fa8fbe68546ff18838d9dbbbece84349
https://doi.org/10.1002/ejoc.200300666

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Ab Initio Study on the Effects of the Substituent and the Functional Group on the Isomerization of H3CC(X)Y and H2C(X)CHY (Y = SiH2, PH, S; X = H, CH3, NH2, OH, F)

Autor: Chi-Hsiang Chuang, Min-Hsiung Lien

Publikováno v: The Journal of Physical Chemistry A. 108:1790-1798

We report the effects of the substituent and functional group on the tautomerizations of H3CC(X)Y and H2C(X)CHY (Y = SiH2, PH, S; X = H, CH3, NH2, OH, F) at the G2 level of theory. In the Y = SiH2 series, the enol forms (H2CCXSiH3) are thermodynamica

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::91c668b93325d538899a188acd29d619
https://doi.org/10.1021/jp0371332

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Ab Initio Study on the Keto−Enol Tautomerism of the α-Substituted Acetaldehydes XH2CCHO (X = H, BH2, CH3, NH2, OH, F, CN, NC, and Cl): Comparison with the Tautomerism in α-Substituted Acetaldimines and Acetyl Derivatives

Autor: Chao-Kuo Lin, Chen-Chang Wu, Chien-Chih Su, Min-Hsiung Lien

Publikováno v: The Journal of Physical Chemistry A. 103:3289-3293

Ab initio molecular orbital calculations have been performed on the α-substituted acetaldehydes XH2CCHO (X=H, BH2, CH3, NH2, OH, F, CN, NC, and Cl) to investigate the substituent effects on the keto−enol tautomerisms. Structures for all stationary

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::98defe0e76d240da5b069af8f529f751
https://doi.org/10.1021/jp9839910

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Ab Initio Studies of Decarboxylations of the β-Keto Carboxylic Acids XCOCH2COOH (X = H, OH, and CH3)

Autor: Chun-Liang Huang, Chen-Chang Wu, Min-Hsiung Lien

Publikováno v: The Journal of Physical Chemistry A. 101:7867-7873

Ab initio molecular orbital theory has been used to investigate the gas phase decarboxylations of the β-keto carboxylic acids XCOCH2COOH (X = H, OH, and CH3). Structures for stationary points repre...

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8738f292afb8c1cecfc465a7b4c675d1
https://doi.org/10.1021/jp9712664

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Ab Initio Study on the Substituent Effect in the Transition State of Keto−Enol Tautomerism of Acetyl Derivatives

Autor: Min-Hsiung Lien, Chen-Chang Wu and

Publikováno v: The Journal of Physical Chemistry. 100:594-600

Ab initio molecular orbital calculations have been performed on the intramolecular tautomerism of some acetyl derivatives, CH3COX (X = H, BH2, CH3, NH2, OH, F, Cl, CN, NC). All stationary points and the keto, enol, and transition structures were opti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::be094496aca78bc205b4f51cb6c2fc24
https://doi.org/10.1021/jp951647m

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Ab Initio Study on the Imine-Enamine Tautomerism of the .alpha.-Substituted Imines (XH2CCH:NH, X = H, BH2, CH3, NH2, OH, F, Cl, CN, NO)

Autor: Jen-Fong Lin, Min-Hsiung Lien, Cheng-Chang Wu

Publikováno v: The Journal of Physical Chemistry. 99:16903-16908

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::73ca0d9818d2219f2712b51ef8bf3d52
https://doi.org/10.1021/j100046a015

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Ab Initio Construction of Quasiadiabatic Potential-Energy Surfaces for Cycloaddition Reactions of Ethene and Substituted Allylic Cations

Autor: Tieh-Sheng Lee, Yang-Fang Gau, Ming-Chiu Ou, Min‐Hsiung Lien

Publikováno v: Journal of the Chinese Chemical Society. 38:319-326

The nature of some well known 2π + 2π cycloaddition reactions was studied by explicit construction of the quasiadiabatic potential-energy surfaces for the cycloaddition of ethene and various monosubstituted allylic cations. Such surfaces determined

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::eec616a0bb6e701f9d0c8971aade1c81
https://doi.org/10.1002/jccs.199100055

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Theoretical study of the symmetry forbidden concerted ethene-ethene cation radical cycloaddition reaction

Autor: Hsin-Fang Wu, T'sung-Yi Chang, Yang-Fang Gau, Ming-Chiu Ou, Tieh-Sheng Lee, Min Hsiung Lien, Shu-Fen Jen

Publikováno v: Journal of Molecular Structure: THEOCHEM. 170:121-132

To examine the reduced symmetry restrictions on the kinetically facile cycloaddition of ethene-ethene cation radical, portions of relevant quasiadiabatic potential energy surfaces are explicitly constructed through ab initio MO calculations at the Ha

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9ef9030ff41f42a3fedf49a4d1592244
https://doi.org/10.1016/0166-1280(88)80054-x

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