Search results for "BOND"

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…

Computer Simulation of Molten and Glassy Silica and its Mixtures with Sodium Oxide and Aluminium Oxide

2007

Toward an understanding of the acceleration of Diels-Alder reactions by a pseudo-intramolecular process achieved by molecular recognition. A DFT stud…

2007

The pseudo-intramolecular Diels−Alder (DA) reaction between a 2-substituted furan (1) and a N-maleimide derivative (2) has been analyzed using DFT methods. Formation of two hydrogen bonds between the appendages on furan and maleimide derivatives favors thermodynamically the formation of a molecular complex (MC1) through an efficient molecular recognition process. The large enthalpy stabilization associated with the molecular recognition overcomes the unfavorable activation entropy associated with the bimolecular process. As a consequence, the subsequent DA reaction is clearly accelerated through a pseudo-intramolecular process.

Topochemical reactions of monomers with conjugated triple bonds. III. Solid-state reactivity of derivatives of diphenyldiacetylene

1971

1987

Liquid-crystalline copolymers with covalently attached dichroic dyes were synthesized and characterized. Copolymers with high anthraquinone and trisazo-dye content were obtained by copolymerization of dye monomers with 4-cyanophenyl 4-(6-acryloyloxyhexyloxy)benzoate (1) and 6-acryloyloxyhexyl 4-(trans-4-propylcyclohexyl)benzoate (2). Particular attention is given to the influence of the dye content and the dye structure on the liquid-crystalline behavior of the copolymers.

1972

Solid-state polymerization of monomers with conjugated triple bonds turns out to be a versatile method for synthesis of crystalline polymers of high molecular weight exhibiting a fully conjugated backbone. The reaction is best described as an 1.4-addition polymerization of the conjugated triple bonds giving rise to a polymer with three cumulated double bonds per repeating unit. The all-trans configuration of the substituents is a consequence of the solid-state reaction mechanism and is already predetermined by the packing of the molecules in the monomer lattice. It was shown by X-ray analysis in the case of poly(2.4-hexadiin-1.6-diol-bis-phenylurethane) that the polymer diacetylenes can be …

Understanding the Bond Formation in Hetero Diels-Alder Reactions. An ELF Analysis of the Reaction of Nitroethylene with Dimethylvinylamine

2012

[EN] The bonding evolution in hetero-Diels-Alder (HDA) reactions has been studied by an ELF analysis of the electron reorganization along the HDA reaction between nitroethylene 6 and dimethylvinylamine (DMVA) 9 at the B3LYP/6-31G* level. This cycloaddition takes place along a two-stages one-step mechanism. In the first stage of the reaction, the C1-C6 bond is formed by coupling of two pseudoradical centers positioned at the most electrophilic carbon of nitroethylene 6 and the most nucleophilic center of DMVA 9. In the second stage, the formation of the second O4-C7 bond takes place between a pseudoradical center positioned at the C7 carbon of DMVA and some electron-density provided by the l…

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.

Theoretical CASPT2 study of the excited state double proton transfer reaction in the 7-azaindole dimer

2006

Accurate CASPT2 calculations on the excited state double proton transfer reaction in the 7-azaindole dimer have been performed on different symmetric and asymmetric pathways along the protons interchange. The presence of a conical intersection connecting the initially photoinduced singlet excited state with a charge transfer state leading both to asymmetric ionic and neutral structures promotes a step-wise mechanism, probably taking place through the ionic intermediate. The concerted path is computed slightly higher in energy in the gas phase.

Über die photosensibilisierte autoxydation von polyvinylalkohol

1968

Polyvinylalkohol wurde in wasriger Losung bei 30°C unter Belichtung mit einer Quecksilberhochdrucklampe einer mit benzophenn-3.3′-disulfonsaurem Natrium photosensibilisierten Autoxydation unterworfen. Als Reaktionsprodukte wurden Wasserstoffperoxid, Sauren und Kohlendioxid ermittelt. Unter den gewahlten Reaktionsbedingungen werden die Makromolekule statistisch abgebaut. Viskositatsmessungen und analytische Bestimmungen zeigen, das pro Spaltung der polymerkette nur eine Carboxylendgruppe entsteht. Ein Reaktionsmechanismus wird diskutiert. Polyvinylalcohol was oxidized in water solution at 30°C by irradiation with a mercury high pressure lamp and benzophenon-3.3′-disodiumdisulfonate as sensit…