Search results for "Function"

Methacrylic maleic bifunctional stabilizer in emulsion polymerization

1998

Novel Applications of Dynamic NMR in Organic Chemistry

2003

Abstract This review article is oriented on NMR applications in studying various dynamic processes of organic molecules. The topic as a whole is too large to be covered exhaustively in one article or by one author. Therefore, the literature searches are limited mainly for the years 1999–2001. Further, many interesting branches joined essentially with organic chemistry such as supramolecular and organometallic chemistry are left outside this article because there exist recent reviews on these topics. Similarly, the theoretical background of dynamic NMR is not included. The nature of dynamic NMR itself is changing with the recent progress in computational possibilities to estimate the differe…

Selenophene-Based Hole-Transporting Materials for Perovskite Solar Cells

2021

Two novel and simple donor-π-bridge-donor (D-π-D) hole-transporting materials (HTMs) containing two units of the p-methoxytriphenylamine (TPA) electron donor group covalently bridged by means of the 3,4-dimethoxyselenophene spacer through single and triple bonds are reported. The optoelectronic and thermal properties of the new selenium-containing HTMs have been determined using standard experimental techniques and theoretical density functional theory (DFT) calculations. The selenium-based HTMs have been incorporated in mesoporous perovskite solar cells (PSCs) in combination with the triple-cation perovskite [(FAPbI3 )0.87 (MAPbBr3 )0.13 ]0.92 [CsPbI3 ]0.08 . Limited values of power conver…

An Accurate Quartic Force Field and Fundamental Frequencies for the Ozonide Anion: A Rare Positive Anharmonicity for the Antisymmetric Stretch

2003

The CCSD(T) method has been used to compute a highly accurate quartic force field and fundamental frequencies for all 16O and 18O isotopomers of the ozonide anion. The CCSD and CASPT2 methods have also been used to verify the reliability of the CCSD(T) fundamental frequencies. The computed fundamental frequencies are in agreement with gas-phase experiments, but disagree with matrix isolation experiments for the antisymmetric stretch, ν3. CASPT2 calculations show that the antisymmetric part of the O3- potential surface is sensitive to the external environment. It is concluded that the antisymmetric stretch exhibits a significant matrix shift in the matrix isolation experiments and that the m…

Organocatalytic enantioselective aza-Friedel–Crafts reaction of 2-naphthols with benzoxathiazine 2,2-dioxides

2015

An organocatalytic enantioselective aza-Friedel–Crafts addition of 2-naphthols to benzoxathiazine 2,2-dioxides is described using a quinine-derived bifunctional catalyst. The method allows the use of a wide range of aromatic compounds as nucleophiles, including 1-naphthol and sesamol, and benzoxathiazines 2,2-dioxides, expanding the existing state of the art enantioselective synthesis of aminomethylnaphthol derivatives.

ChemInform Abstract: Organocatalytic Enantioselective Aza-Friedel-Crafts Reaction of 2-Naphthols with Benzoxathiazine 2,2-Dioxides.

2015

An organocatalytic enantioselective aza-Friedel–Crafts addition of 2-naphthols to benzoxathiazine 2,2-dioxides is described using a quinine-derived bifunctional catalyst. The method allows the use of a wide range of aromatic compounds as nucleophiles, including 1-naphthol and sesamol, and benzoxathiazines 2,2-dioxides, expanding the existing state of the art enantioselective synthesis of aminomethylnaphthol derivatives.

ChemInform Abstract: Cooperative Assistance in Bifunctional Organocatalysis: Enantioselective Mannich Reactions with Aliphatic and Aromatic Imines.

2013

both of which contain a thiourea moiety (Scheme 1).The catalysts are capable of deprotonating suitable nucleo-philes, such as activated carbonyl compounds. This proton-transfer reaction generates an ion pair, which is composed ofthe protonated catalyst and the anionic nucleophile interact-ing through hydrogen bonds. At least one of the NH moietiesin the protonated catalyst is involved in activating theelectrophilic reaction partner.

Book Review: Organoselenium Chemistry I. Functional Group Transformations. By A. Krief and L. Hevesi

1989

Involvement of Peroxynitrite on the Early Loss of P450 in Short-Term Hepatocyte Cultures

2001

The biological chemistry of nitric oxide (NO) in the oxygenated cellular environment is extremely complex. It involves the direct interaction of NO with specific biomolecules and the so-called indirect effects, due to secondary more potent oxidant species derived from NO which are also able to react with DNA, lipids, thiols and transition metals (Wink et al. 1996; Nathan, 1992). In addition to its regulatory role as a signalling molecule (Nathan, 1992; Moncada and Palmer, 1991) it has become evident that NO (or NO-derived species) is a critical factor involved in various toxicological mechanisms (Wink et al. 1996; Wang et al. 1998; Estevez et al. 1999; Wink et al. 1999). Some controversy ex…

Why do Electron-Deficient Dienes React Rapidly in Diels?Alder Reactions with Electron-Deficient Ethylenes? A Density Functional Theory Analysis

2004

The Diels−Alder reaction of the electron-deficient (ED) dimethyl 2,3-dimethylenesuccinate with two electron-rich (ER) and two ED ethylenes has been studied at the B3LYP/6-31G* level of theory. The analysis of the geometry and electronic structure of the transition state of the reaction with the ED dimethyl 2-methylenemalonate along with the analysis of the global and local electrophilicity indices of the reagents provide an explanation of the participation of this ED diene as nucleophile against powerful electrophiles in polar Diels−Alder reactions. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2004)