Site of Nucleophilic Attack and Ring Opening of Five-Membered Heterocyclic 2,3-Diones:  A Density Functional Theory Study

Walter M. F. Fabian

doi:10.1021/jo026142o

Site of Nucleophilic Attack and Ring Opening of Five-Membered Heterocyclic 2,3-Diones: A Density Functional Theory Study

The Journal of Organic Chemistry ◽

10.1021/jo026142o ◽

2002 ◽

Vol 67 (21) ◽

pp. 7475-7482 ◽

Cited By ~ 8

Author(s):

Walter M. F. Fabian

Keyword(s):

Density Functional Theory ◽

Ring Opening ◽

Density Functional ◽

Nucleophilic Attack ◽

Density Functional Theory Study ◽

Functional Theory

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A density functional theory study of the cyclization and ring opening reactions of selected 2,2-diphenyl-cyclopropyl radicals

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2007.02.039 ◽

2007 ◽

Vol 811 (1-3) ◽

pp. 135-140 ◽

Cited By ~ 1

Author(s):

Xiangguo Guan ◽

David Lee Phillips

Keyword(s):

Density Functional Theory ◽

Ring Opening ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ring Opening Reactions

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A density functional theory study of the mechanisms of scandium-alkoxide initiated coordination–insertion ring-opening polymerization of cyclic esters

Polymer ◽

10.1016/j.polymer.2009.06.006 ◽

2009 ◽

Vol 50 (15) ◽

pp. 3575-3581 ◽

Cited By ~ 47

Author(s):

Jun Ling ◽

Jingguo Shen ◽

Thieo E. Hogen-Esch

Keyword(s):

Density Functional Theory ◽

Ring Opening ◽

Density Functional ◽

Ring Opening Polymerization ◽

Density Functional Theory Study ◽

Functional Theory ◽

Cyclic Esters

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Hydrogen-Bond Acid/Base Catalysis: A Density Functional Theory Study of Protonated Guanine-(Substituted) Cytosine Base Pairs as Models for Nucleophilic Attack on Mitomycin in DNA

Journal of the American Chemical Society ◽

10.1021/ja993145i ◽

2000 ◽

Vol 122 (9) ◽

pp. 2062-2068 ◽

Cited By ~ 36

Author(s):

J. J. Dannenberg ◽

Maria Tomasz

Keyword(s):

Density Functional Theory ◽

Hydrogen Bond ◽

Density Functional ◽

Base Catalysis ◽

Nucleophilic Attack ◽

Density Functional Theory Study ◽

Acid Base ◽

Base Pairs ◽

Functional Theory

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C–H Activation versus Ring Opening and Inner- versus Outer-Sphere Concerted Metalation–Deprotonation in Rh(III)-Catalyzed Oxidative Coupling of Oxime Ether and Cyclopropanol: A Density Functional Theory Study

The Journal of Organic Chemistry ◽

10.1021/acs.joc.9b01868 ◽

2019 ◽

Vol 84 (17) ◽

pp. 11150-11160 ◽

Cited By ~ 7

Author(s):

Ran Meng ◽

Siwei Bi ◽

Yuan-Ye Jiang ◽

Yuxia Liu

Keyword(s):

Density Functional Theory ◽

Oxidative Coupling ◽

Ring Opening ◽

Density Functional ◽

Outer Sphere ◽

Density Functional Theory Study ◽

Oxime Ether ◽

Functional Theory

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Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene

The Journal of Chemical Physics ◽

10.1063/1.2181139 ◽

2006 ◽

Vol 124 (12) ◽

pp. 124507 ◽

Cited By ~ 18

Author(s):

Yoshitaka Tateyama ◽

Norihisa Oyama ◽

Takahisa Ohno ◽

Yoshiyuki Miyamoto

Keyword(s):

Density Functional Theory ◽

Ring Opening ◽

Density Functional ◽

Time Dependent ◽

Propagation Time ◽

Density Functional Theory Study ◽

Functional Theory ◽

Crystalline Benzene ◽

Time Propagation ◽

Dependent Density

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A Density Functional Theory Study toward Ring-Opening Reaction Mechanisms of 2,4,6-Trinitrotoluene’s Meisenheimer Complex for the Biodegradation of Old Yellow Enzyme Flavoprotein Reductase

ACS Omega ◽

10.1021/acsomega.0c02162 ◽

2020 ◽

Vol 5 (37) ◽

pp. 23613-23620

Author(s):

Yang Zhou ◽

Zhilin Yang ◽

Tong Wei ◽

Lingzhi Gu ◽

Yongbing Zhu

Keyword(s):

Density Functional Theory ◽

Reaction Mechanisms ◽

Ring Opening ◽

Density Functional ◽

Density Functional Theory Study ◽

Old Yellow Enzyme ◽

Functional Theory ◽

Ring Opening Reaction

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Methylene imino radical H2CN : matrix isolation ESR and density functional theory study

Molecular Physics ◽

10.1080/002689799165107 ◽

1999 ◽

Vol 96 (6) ◽

pp. 993-1000 ◽

Cited By ~ 2

Author(s):

PAUL H. KASAI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Matrix Isolation ◽

Density Functional Theory Study ◽

Functional Theory

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A Density Functional Theory Study of 2-Chlorothiophene Adsorption on Rh(111) Surface

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.90513 ◽

2010 ◽

Vol 31 (1) ◽

pp. 49-55

Author(s):

Zhanhong CHEN ◽

Kaining DING ◽

Xianglan XU ◽

Junqian LI

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Density Functional Theory Study on the Relationship between Polymerization Activity and Substituent Electronic Effect of Polyolefin Catalysts

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00126 ◽

2010 ◽

Vol 31 (9) ◽

pp. 1127-1131

Author(s):

Huayi LI ◽

Liaoyun ZHANG ◽

Youliang HU

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Electronic Effect ◽

Density Functional Theory Study ◽

Functional Theory ◽

The Relationship

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Density Functional Theory Study of the Gas Phase and Surface Reaction Kinetics for the MOVPE Growth of GaAs1–yBiy

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b10399 ◽

2020 ◽

Vol 124 (9) ◽

pp. 1682-1697

Author(s):

Ryan C. Lucas ◽

Dane Morgan ◽

Thomas F. Kuech

Keyword(s):

Density Functional Theory ◽

Reaction Kinetics ◽

Gas Phase ◽

Density Functional ◽

Surface Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Movpe Growth ◽

Surface Reaction Kinetics

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