618 items found

Tags: keywords.Physical and Theoretical Chemistry

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  • publication

    Perylene Synthesis by the Parallel Cycloaromatization of Adjacent Enediynes

    As part of an investigation into new synthetic routes to poly(peri-naphthalene), the synthesis and cycloaromatization of tetraethynylbiphenyls is described. The...
  • publication

    Stereochemical Features of the Physical and Chemical Interactions of Singlet ...

    Oxazolidinone-substituted enecarbamates represent a mechanistically rich system for the study of stereoelectronic, steric, and conformational effects on stereoselectivity and...
  • publication

    Regioselective Carboindation of Simple Alkenes with Indium Tribromide and Ket...

    The regioselective carboindation of simple alkenes with indium tribromide and ketene silyl acetals was accomplished. Various alkenes such as ethylene, 1-alkenes, and cyclic...
  • publication

    Unusual π-Donating Effects of π-Accepting Substituents on the Stabilities of ...

    The π-donating effects of π-accepting X-substituents in substituted benzylic cations, X−C6H5−CHR+ where R = CF3, H and OCH3, and X = p-NH2, p-OCH3, p-CH3, H, p-F, p-Cl, p-CHO,...
  • publication

    Confined Polar Mixtures within Cylindrical Nanocavities

    Using molecular dynamics experiments, we have extended our previous analysis of equimolar mixtures of water and acetonitrile confined between silica walls [J. Phys. Chem. B...
  • publication

    Effect of a 17α-(3-Hydroxypropyl)-17β-acetyl Substituent Pattern on the Gluco...

    Replacing the 17α-acetoxy substituent in an antiprogestational 17β-acetyl-11β-arylestra-4,9-dien-3-one by 3-hydroxypropyl significantly diminished glucocorticoid receptor...
  • publication

    Aryl Bridged 1-Hydroxypyridin-2-one: Effect of the Bridge on the Eu(III) Sens...

    The efficiency of Eu3+ luminescence by energy transfer from an antenna ligand can be strongly dependent on the metal ion coordination geometry. The geometric component of the...
  • publication

    On the Stereospecific Conversion of Proximally-Oxygenated Trisubstituted Viny...

    Allylically oxygenated vinyl α-triphenylstannanes such as 22 can be readily converted into vinyl iodides and thereafter stereodefined trisubstituted alkenes with retention of...
  • publication

    Thermodynamic Behavior of Poly(3-alkyl Thiophene) Blends:  Equilibrium Cocrys...

    The equilibrium cocrystal formation of poly(3-alkyl thiophene) (P3AT) blends has been studied by isothermal cocrystallization in a differential scanning calorimeter (DSC-7). The...
  • publication

    Release of Nitrosating Species in the Course of Reduction of Benzo-1,2,3,4-te...

    The reduction of benzo-1,2,3,4-tetrazine 1,3-dioxides (BTDOs) 1 with Na2S2O4 or SnCl2 is suggested to proceed via intermediate N-nitrosobenzotriazoles 3 to afford benzotriazoles...
  • publication

    Sagittamides A and B. Polyacetoxy Long-Chain Acyl Amino Acids from a Didemnid...

    An unidentified tunicate from Pohnpei, Micronesia, yielded sagittamides A and Bcompounds comprising a long-chain C26 dicarboxylic acid that acylates terminal l-valine and...
  • publication

    Asymmetric Total Synthesis of the Proposed Structure of the Medicinal Alkaloi...

    A highly step-economic asymmetric synthesis of the tetracyclic structure assigned to the medicinal alkaloid jamtine has been accomplished using a chiral lithium amide base...
  • publication

    Design and Synthesis of Potent Cystine-Free Cyclic Hexapeptide Agonists at th...

    Cyclic hexapeptides, incorporating a dipeptide unit in place of the disulfide bond found in urotensin, were prepared and screened at the human urotensin receptor. The bridging...
  • publication

    Infrared and Computational Studies of the Adsorption of Methanol and Ethanol ...

    The adsorption of methanol and ethanol on room-temperature single-walled carbon nanotubes (SWCNTs) has been investigated using Fourier transform infrared (FTIR) spectroscopy and...
  • publication

    Precipiton Reagents:  Precipiton Phosphines for Solution-Phase Reductions

    Several Precipiton phosphines were prepared and employed in the Staudinger reaction and in the reduction of secondary ozonides. Both amines and aldehdyes were obtained in good...
  • publication

    Total Synthesis of (±)-Hedychenone:  Trimethyldecalin Terpene Systems via Ste...

    The total synthesis of hedychenone 1 is described. The cycloaddition of the hindered diene 2 and the allenecarboxylate 3 has been shown conclusively to proceed via the [2+2]...
  • publication

    Commercialization and Late-Stage Development of a Semisynthetic Antifungal AP...

    Many years ago anidulafungin 1 was identified as a potentially useful medicine for the treatment of fungal infections. Its chemical and physical properties as a relatively high...
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    Pore Shape Affects Spontaneous Charge Redistribution in Small Pores

    A complete understanding of charge redistribution (spontaneous movement of charge once the system has been placed on open-circuit) in porous materials is desirable because...
  • publication

    Ab Initio Study on the Oxidation of NCN by OH: Prediction of the Individual a...

    The mechanism for the reaction of NCN with OH has been investigated by ab initio molecular orbital and transition-state theory calculations. The potential energy surface (PES)...
  • publication

    A Theoretical Study of the Chorismate Synthase Reaction

    : Density functional calculations (B3LYP/6-31+G(d,p)) were carried out to investigate the mechanism of the anti-1,4-elimination of phosphate from...