: 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.

PROBLEM TO BE SOLVED: To omit the operation for manually specifying a region of subcutaneous fat on an image for obtaining a mean CT value of a patient and a standard deviation. SOLUTION: A region of a fat CT value range determined from general CT value distribution of fat is cut out of an image (S2), the mean CT value (Mean) of the cutout region and the standard deviation (SD) are computed (S3), an upper limit CT threshold u=Mean+k×SD and a lower limit CT threshold d=Mean-k×SD for extracting a fat region are computed (S4), a peritoneum region is specified by an operator (S5), and a region in a CT value range between the upper CT threshold u and the lower CT threshold d is extracted from the peritoneum region and displayed (S6). Thus, the labor for the diagnosis operation for visceral adiposis can be saved.

Region extraction method, region extraction device and x-ray ct apparatus

DOI: 10.1002/anie.201503620 Following publication of this Communication, Dr. Boy Cornils (Hofheim, Germany) kindly informed the authors about the missing references for the retro-hydroformylation reaction. In the late 1960s, Orlicek[1] and inventors from Ruhrchemie AG[2] reported that cracking of isobutyraldehyde into propylene, carbon monoxide, and hydrogen was possible. The work was also published in academic literature in 1972.[3] In this reference, the two authors reported about the cracking of isobutyraldehyde, an undesired sideproduct of the oxo-process, to recover propylene and syngas using rhodium on alumina as a catalyst. Dr. Cornils comments that in 1972, his group confirmed the data in a months-andmonths run on a pilot plant scale. He says “it worked but not economically enough for industrial scale application.” In addition, in 1968, Tsuji et al. reported the formation of nonene as a major product in their attempt for decarbonylation of decanal with a heterogeneous palladium catalyst.[4]

https://www.onlinelibrary.wiley.com/doi/pdf/10.1002/anie.201508447

Addendum: The Retro-Hydroformylation Reaction.

As chain-growth polymerization generally forms aliphatic main chains containing units such as alkylene and alkenylene, the method has rarely been applied to the construction of arylene units Thus, the formation/introduction of arylene groups via chain-growth polymerization remains a challenging subject in polymer chemistry In this study, we report a formal aryne/ethylene copolymerization using [221]oxabicyclic alkenes as aryne equivalents A palladium-catalyzed copolymerization of [221]oxabicyclic alkenes with ethylene followed by acid-promoted dehydration produced novel aryne/ethylene copolymers The use of a bulky phosphine–sulfonate ligand was essential to obtain the desired copolymers with high molecular weight We report a formal aryne/ethylene copolymerization using [221]oxabicyclic alkenes as aryne equivalents A palladium-catalyzed copolymerization of [221]oxabicyclic alkenes with ethylene followed by acid-promoted dehydration produced novel aryne/ethylene copolymers The use of a bulky phosphine–sulfonate ligand was essential to obtain the desired copolymers with high molecular weight The present study provides a useful method for the introduction of o-arylene units into the main chains of polyethylene

/pdf/formal-aryne-ethylene-copolymerization-to-form-polyethylene-56g137t5j1.pdf

Formal aryne/ethylene copolymerization to form polyethylene containing o -arylene units in the main chain

The scope and limitation of the ring-opening reaction of sulfonyl-activated aziridines using lithiated dithianes was investigated. Nucleophilic attack of lithiated dithianes on aziridines containing tert-butylsulfonyl (Bus) and 2-(trimethylsilyl)ethylsulfonyl (SES) demonstrated efficient ring cleavage to yield β-amino carbonyl equivalents, γ-lactam and syn- and anti-1,5-aminoalcohols. The first example of a ring-opening reaction of di-substituted aziridine using dithiane is also reported. Finally, the Bus and SES-possessing dithianes obtained were deprotected to demonstrate their synthetic usefulness.

Ring-opening reaction of Bus- and SES-protected aziridines using lithiated dithianes

Unwiderruflich festgelegt ist die Konformation des gesamten Molekuls 1 – mit Ausnahme kleiner Anderungen der Biaryl-Torsionswinkel –, sobald die Konfiguration der Biphenyleinheiten einmal eingenommen wurde. Die absolute Konfiguration dieser Gruppen wird dabei durch die der Binaphthylgruppen kontrolliert.

Doppelhelicale Oligoester: chirale Verdrillung zweier aromatischer Esterketten

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