: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Preface.List of Contributors.1 Mechanistic Aspects of Metal-Catalyzed C,C- and C,X-Bond-Forming Reactions (Antonio M. Echavarren and Diego J. Cardenas).1.1 Mechanisms of Cross-Coupling Reactions.1.2 Formation of C,C-Bonds in the Palladium-Catalyzed alpha-Arylation of Carbonyl Compounds and Nitriles.1.3 Key Intermediates in the Formation of C-X (X = N, O, S) bonds in Metal-Catalyzed Reactions 251.3.1 Reductive Elimination of C-N, C-O, and C-S Bonds From Organopalladium(II) Complexes.1.4 Summary and Outlook.Abbreviations.References.2 Metal-Catalyzed Cross-Coupling Reactions of Organoboron Compounds with Organic Halides (Norio Miyaura).2.1 Introduction.2.2 Advances in the Synthesis of Organoboron Compounds.2.3 Reaction Mechanism.2.4 Reaction Conditions.2.5 Side Reactions.2.6 Reactions of B-Alkyl Compounds.2.7 Reactions of B-Alkenyl Compounds.2.8 Reactions of B-Aryl Compounds.2.9 Reactions of B-Allyl and B-Alkynyl Compounds.2.10 Reactions Giving Ketones.2.11 Dimerization of Arylboronic Acids.2.12 N-, O-, and S-Arylation.Abbreviations.References.3 Organotin Reagents in Cross-Coupling Reactions (Terence N. Mitchell).3.1 Introduction.3.2 Mechanism and Methodology.3.3 Natural Product Synthesis.3.4 Organic Synthesis.3.5 Polymer Chemistry.3.6 Inorganic Synthesis.3.7 Conclusions.3.8 Experimental Procedures.Abbreviations.References.4 Organosilicon Compounds in Cross-Coupling Reactions (Scott E. Denmark and Ramzi F. Sweis).4.1 Introduction.4.2 Modern Organosilicon-Cross-Coupling.4.3 Mechanistic Studies in Silicon-Cross-Coupling.4.4 Applications to Total Synthesis.4.5 Summary and Outlook.4.6 Experimental Procedures.Abbreviations.References.5 Cross-Coupling of Organyl Halides with Alkenes: The Heck Reaction (Stefan Brase and Armin de Meijere).5.1 Introduction.5.2 Principles.5.3 Cascade Reactions and Multiple Couplings.5.4 Related Palladium-Catalyzed Reactions.5.5 Enantioselective Heck-Type Reactions.5.6 Syntheses of Heterocycles, Natural Products and Other Biologically Active Compounds Applying Heck Reactions.5.7 Carbopalladation Reactions in Solid-Phase Syntheses.5.8 The Heck Reaction in Fine Chemicals Syntheses.5.9 Conclusions.5.10 Experimental Procedures.Acknowledgments.Abbreviations and Acronyms.References.6 Cross-Coupling Reactions to sp Carbon Atoms (Jeremiah A. Marsden and Michael M. Haley).6.1 Introduction.6.2 Alkynylcopper Reagents.6.3 Alkynyltin Reagents.6.4 Alkynylzinc Reagents.6.5 Alkynylboron Reagents.6.6 Alkynylsilicon Reagents.6.7 Alkynylmagnesium Reagents.6.8 Other Alkynylmetals.6.9 Concluding Remarks.6.10 Experimental Procedures.Acknowledgments.Abbreviations and Acronyms.References.7 Carbometallation Reactions (Ilan Marek, Nicka Chinkov, and Daniella Banon-Tenne).7.1 Introduction.7.2 Carbometallation Reactions of Alkynes.7.3 Carbometallation Reactions of Alkenes.7.4 Zinc-Enolate Carbometallation Reactions.7.5 Carbometallation Reactions of Dienes and Enynes.7.6 Carbometallation Reactions of Allenes.7.7 Conclusions.7.8 Experimental Procedures.Acknowledgments.References.8 Palladium-Catalyzed 1,4-Additions to Conjugated Dienes (Jan-E. Backvall).8.1 Introduction.8.2 Palladium(0)-Catalyzed Reactions.8.3 Palladium(II)-Catalyzed Reactions.References.9 Cross-Coupling Reactions via PI-Allylmetal Intermediates (Uli Kazmaier and Matthias Pohlman)9.1 Introduction.9.2 Palladium-Catalyzed Allylic Alkylations.9.3 Allylic Alkylations with Other Transition Metals.9.4 Experimental Procedures.Abbreviations.References.10 Palladium-Catalyzed Coupling Reactions of Propargyl Compounds (Jiro Tsuji and Tadakatsu Mandai).10.1 Introduction.10.2 Classification of Pd-Catalyzed Coupling Reactions of Propargyl Compounds.10.3 Reactions with Insertion into the sp2 Carbon Bond of Allenylpalladium Intermediates (Type I).10.4 Transformations via Transmetallation of Allenylpalladium Intermediates and Related Reactions (Type II).10.5 Reactions with Attack of Soft Carbon and Oxo Nucleophiles on the sp-Carbon of Allenylpalladium Intermediates (Type III).10.6 Experimental Procedures.Abbreviations.References.11 Carbon-Carbon Bond-Forming Reactions Mediated by Organozinc Reagents (Paul Knochel, M. Isabel Calaza, and Eike Hupe).11.1 Introduction.11.2 Methods of Preparation of Zinc Organometallics.11.3 Uncatalyzed Cross-Coupling Reactions.11.4 Copper-Catalyzed Cross-Coupling Reactions.11.5 Transition Metal-Catalyzed Cross-Coupling Reactions.11.6 Conclusions.11.7 Experimental Procedures.Abbreviations.References.12 Carbon-Carbon Bond-Forming Reactions Mediated by Organomagnesium Reagents (Paul Knochel, Ioannis Sapountzis, and Nina Gommermann).12.1 Introduction.12.2 Preparation of Polyfunctionalized Organomagnesium Reagents via a Halogen-Magnesium Exchange.12.3 Conclusions.12.4 Experimental Procedures.References.13 Palladium-Catalyzed Aromatic Carbon-Nitrogen Bond Formation (Lei Jiang and Stephen L. Buchwald).13.1 Introduction.13.2 Mechanistic Studies.13.3 General Features.13.4 Palladium-Catalyzed C-N Bond Formation.13.5 Vinylation.13.6 Amination On Solid Support.13.7 Conclusion.13.8 Representative Experimental Procedures.References.14 The Directed ortho-Metallation (DoM) Cross-Coupling Nexus. Synthetic Methodology for the Formation of Aryl-Aryl and Aryl-Heteroatom-Aryl Bonds (Eric J.-G. Anctil and Victor Snieckus).14.1 Introduction.14.2 The Aim of this Chapter.14.3 Synthetic Methodology derived from the DoM-Cross-Coupling Nexus.14.4 Applications of DoM in Synthesis.14.5 Conclusions and Prognosis.14.6 Selected Experimental Procedures.Abbreviations.References and Notes.15 Palladium- or Nickel-Catalyzed Cross-Coupling with Organometals Containing Zinc, Aluminum, and Zirconium: The Negishi Coupling (Ei-ichi Negishi, Xingzhong Zeng, Ze Tan, Mingxing Qian, Qian Hu, and Zhihong Huang).15.1 Introduction and General Discussion of Changeable Parameters.15.2 Recent Developments in the Negishi Coupling and Related Pd- or Ni-Catalyzed Cross-Coupling Reactions.15.3 Summary and Conclusions.15.4 Representative Experimental Procedures.References.Index.

/pdf/metal-catalyzed-cross-coupling-reactions-8wvt0a5t53.pdf

Metal-catalyzed cross-coupling reactions

介绍了Kirk—Othmer Encyclopedia of Chemical Technology（化工技术百科全书）（第五版）电子图书网络版数据库，并对该数据库使用方法和检索途径作出了说明，且结合实例简单地介绍了该数据库的检索方法。

Kirk-Othmer Encyclopedia of Chemical Technology数据库介绍及实例

4.3. Reaction Mechanism 2373 4.4. Asymmetric Synthesis 2374 4.5. Outlook 2374 5. Alternating Polymerization of Oxiranes and CO2 2374 5.1. Reaction Outlines 2374 5.2. Catalyst 2376 5.3. Asymmetric Polymerization 2377 5.4. Immobilized Catalysts 2377 6. Synthesis of Urea and Urethane Derivatives 2378 7. Synthesis of Carboxylic Acid 2379 8. Synthesis of Esters and Lactones 2380 9. Synthesis of Isocyanates 2382 10. Hydrogenation and Hydroformylation, and Alcohol Homologation 2382

Transformation of carbon dioxide.

/pdf/aryl-aryl-bond-formation-one-century-after-the-discovery-of-1jdyxlkwix.pdf

Aryl-aryl bond formation one century after the discovery of the Ullmann reaction.

Ping-pong polymerization by allylation and hydroformylation for alternating vinyl alcohol–vinyl monomer copolymers

Statistical Analysis of Catalytic Performance in Ethylene/Methyl Acrylate Copolymerization Using Palladium/Phosphine-Sulfonate Catalysts

本報では, シクロヘキセンオキシドと二酸化炭素との不斉交互共重合に関する筆者らの成果について述べる. ジエチル亜鉛と光学活性アミノアルコールから得られる亜鉛二核錯体を開始剤に用いることで, 不斉交互共重合に初めて成功した. 得られた共重合体を加水分解により対応するジオールへと導き, その鏡像体過剰率から高分子主鎖の不斉誘起の程度を正確に見積もることができた. また, MALDITOFマススペクトルによって重合末端を解析することにより, 重合開始反応が亜鉛一酸素結合への二酸化炭素の挿入であることも明らかにした. さらに, この知見に基づいて亜鉛二核錯体にエタノールを添加することにより, 重合活性およびエナンチオ選択性を向上させることに成功し, ジオール部分の鏡縁体過剰率が80%の光学活性ポリカーボナートを合成した. 本重合系では, 単核の亜鉛種二つが同時に機能して高分子鎖が成長していることが示唆され, 不斉合成重合では初めて不斉増幅現象を確認することができた. また, モデルオリゴマーを合成し, 共重合体の13C NMRスペクトルによるタクチシチーの帰属を達成した.

Asymmetric alternating copolymerization of cyclohexene oxide and carbon dioxide.

Synthesis of polyketones by copolymerization of alkenes with carbon monoxide is reviewed. While radical copolymerization of ethylene and CO provides a copolymer with ethylene/CO > 1, metal-catalyzed copolymerization gives completely alternating copolymers with few exceptions. Applicable alkenes and their equivalents are described with proper metal catalysts, focusing on the control of polymer structures. Physical properties of the polymers are shown with a brief introduction for industrial applications.

Alkene/CO Copolymerization

Synthesis of π-conjugated copolymer with dibenzo[d,d′]benzo[1,2-b:4,5-b′]difuran unit in the main chain

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