Search results for "Molecule"

Substituent and temperature controlled tautomerism: Multinuclear magnetic resonance, X-ray, and theoretical studies on 2-phenacylquinolines

2000

Proton-transfer equilibria in chloroform solution of twelve 2-phenacylquinolines were studied by 1H, 13C and 15N NMR spectroscopies. The (Z)-enaminone form stabilized by an intramolecular hydrogen bond was found to prevail in all cases. Electron-donating substituents in the phenacyl part of the molecule lead to an increase of the ketimine form (to 33% for p-NMe2). Variable temperature 1H NMR measurements show that higher temperatures have the same effect. The negative logarithm values of the equilibrium constant, pKT, were found to be linearly dependent on Hammett σ substituent constants. The pKTvs. temperature correlation also has a linear character. In general, strong electron-withdrawing…

Photoinduced switching of electrical properties in thin films of polar indandione type organic molecules

2006

The optically induced switching of organic materials with large dipole moments consisting of acceptor and donor groups bridged by a delocalized π-electron system is important for investigations of optoelectronic effects. To the contrary of azobenzene molecule, photoinduced change of dipole moment of indandione molecule does not need free volume in thin films. To modify the dipole moment and also to optimise properties of film formation, a number of novel indandione derivatives is investigated. Reversible switching of the surface potential of polymer films with incorporated or chemically attached indandione molecules is observed at irradiation in photoinduced intramolecular electron transfer…

Synthesis and NMR configurational study of imidazo[2,1-b]thiazoles from 1H-1,4-diazepine-7(6H)-thiones

1993

Abstract A thermal intramolecular cyclization of 1-vinyl2,3-dihydro-3 H -imidazole-2-thiones to imidazo[2,1-b]thiazoles is reported. A heteronuclear correlation study of these systems was made in order to establish the configuration of the products.

Structure of an [alpha],[beta]-unsaturated dipeptide, racemic N-[(phenylmethoxy)carbonyl]phenylalanyl-[Delta]2-phenylalanine

1987

ChemInform Abstract: A Theoretical Determination of the Dissociation Energy of the Nitric Oxide Dimer.

2010

Multi-reference CI methods have been applied to determine the dissociation energy and structure of thecis-N2O2 molecule. The convergence of the theoretical result has been checked with respect to a systematic expansion of the one-electron basis set and the multi-reference CI wave function. The best calculated value, 13.8 kJ/mol, is in agreement with the experimental value, 12.2 kJ/mol. It has been obtained with an extended ANO-type basis set [6s5p3d2f], including the effect of the basis set superposition error (BSSE) in the geometry optimization, and additional effects, such as the electron correlation of core electrons and relativistic corrections, using the average coupled pair functional…

Electrophilic substitution and cyclization of 2,2′-bis(N-methylindolyl): A simple access to potential protein kinase C inhibitor

1994

A strategy is described for the synthesis of functionalized and cyclized 2,2′-bisindolyl derivatives related to several basic systems of natural products. The starting 2,2′-bis(N-methylindolyl) (8) reacts with a variety of electrophiles and electrophilic dienophiles to furnish the novel, functionalized and cyclized bisindolyl derivatives 9–16. In addition, some reactivity and structural aspects are discussed; an X-ray crystallographic analysis of the 2,2′-bisindolyl 8 provided valuable information for the conformational analyses.

IR-und UV-spektroskopische Eigenschaften einer homologen Reihe von molekulareinheitlichen, 12gliedrige Ringe enthaltenden Leiteroligomeren

1984

The reactions of multiple acrylates of oligo[(hydroxyphenylene)methylene] s (2a–2f), strongly diluted in boiling benzene, with 2,2′-azoisobutyronitrile in a mole ratio of 1:10, were investigated. The elemental analysis and the determination of relative molar masses of the resulting products (3, 4, 5, 6a, 6b, 7a and 7b) demonstrate that their molecules contain two nitrile groups. These data, together with the IR and UV spectra, show that the products are molecularly uniform ladder oligomers with two 1-cyano-1-methylethyl groups on both ends.

A new interpretation for the structure of the VN bands of ethylene

1971

Abstract Potential surfaces for CC stretch and CH2 twisting of ethylene obtained by the combined SCF CI method lead to the prediction that non-vertical transitions are responsible for the absorption maximum in the VN bands and that the broad diffuse nature of the spectrum in this region could well be caused by the proximity of two states of the same symmetry of the twisted molecule.

Understanding the reactivity of captodative ethylenes in polar cycloaddition reactions. A theoretical study

2008

The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G(d) level of theory. The transition state structures for the electrophilic/nucleophilic interactions of two CD ethylenes toward a nucleophilically activated ethylene, 2-methylene-1,3-dioxolane, and an electrophilically activated ethylene, 1,1-dicyanoethyelene, have been studied, and their electronic structures have been characterized using both NBO and ELF methods. Analysis of the reactivity indexes of the CD ethylenes explains the reactivity of these species. While the electrophilicity of the molecules accounts for…

Trapping and Immobilization of DNA Molecules Between Nanoelectrodes

2011

DNA is one of the most promising molecules for nanoscale bottom-up fabrication. For both scientific studies and fabrication of devices, it is desirable to be able to manipulate DNA molecules, or self--assembled DNA constructions, at the single unit level. Efficient methods are needed for precisely attaching the single unit to the external measurement setup or the device structure. So far, this has often been too cumbersome to achieve, and consequently most of the scientific studies are based on a statistical analysis or measurements done for a sample containing numerous molecules in liquid or in a dry state. Here, we explain a method for trapping and attaching nanoscale double-stranded DNA …