Search results for "Chemical solution"

Formation of supramolecular aggregates by hydrogen bonding based on bispyrimidine and bisbarbituric acid

1997

Hydrogen bonds between bispyrimidine and bisbarbituric acid in equal molar ratio can lead to the formation of supramolecular aggregates. This is established by TEM, IR and DSC measurements. Additionally, WAXS pattern showed that the aggregate is of laminar structure. Both the hydrolysis of this system and termination of the aggregate's growth were studied.

17O NMR study of chlorinated anisoles

1988

The 17O NMR chemical shifts of anisole and all 19 chlorinated anisoles measured in CDCI3 at ambient temperature show a dispersion of approximately 40 ppm. The substituent chemical shifts (SCS) of di- or more highly chlorinated compounds cannot be reproduced by addition of single substituent effects. Theoretical calculations of the 17O NMR chemical shifts have been attempted by molecular mechanical and semi-empirical molecular orbital methods at the INDO level, but the results are not satisfactory.

Protonation of 3-aminopyrroles

1987

Abstract The protonation of 3-aminopyrroles has been investigated using H and 13C n.m.r. spectroscopy. The spectral data are compatible with predominant protonation of the amino group with no evidence for protonation of the pyrrole ring.

13C nuclear magnetic resonance study of some phosphinolipids: Assignments and conformational studies

1989

13C chemical shifts and 31P, 13C spin-spin coupling constants are reported for six model phosphinates and eight synthetic phosphinolipids. The complex spectra of the synthetic phosphinolipids could be assigned from increments and couplings derived from the model compounds. Based on these investigations the 3J(PC) couplings of 7–15 Hz indicate a preferential trans orientation of the respective head-group carbon relative to the phosphorus. This behaviour is similar to that of natural phosphatidylcholine lipids.

Electric Field Dependence of the Fluorescence Intensity of Solute Molecules and Fourth Order Effects

1985

Abstract The effect of an external electric field on the total fluorescence of solute molecules is studied up to fourth order theoretically, and is checked experimentally with 4´-N,N-dimethylamino- 4-nitrostilbene in dioxane at room temperature.

Fluoreszenz‐Untersuchungen an styrylsubstituierten Benzolen

1986

Die Fluoreszenz-Abklingzeiten der stilbenartigen Verbindungen 1 – 4 zeigen, das die mittleren Lebensdauern dieser Molekule im elektronisch angeregten Singulettzustand um rund zwei Zehnerpotenzen hoher sind als bei trans-Stilben selbst. Anhand von UV-Absorptions-und Anregungsspektren wird das auf einen neu gefundenen S1-Zustand zuruckgefuhrt, der einem verbotenen Ubergang S0 S1 auf der langwelligen Seite der intensiven Absorption entspricht. Investigations on the Fluorescence of Styryl-substituted Benzenes Fluorescence decay measurements of the stilbene-like compounds 1 – 4 demonstrate that the average lifetimes of these molecules in the electronically excited singlet state are about 102 tim…

Untersuchungen zur Konformation von 2‐Diazo‐1,3‐diketonen

1988

Mit Hilfe von 1H- und 13C-NMR-Messungen in Losung (und im Festkorper) werden die Konformationen von 2-Diazo-1,3-diketonen (2a–f) mit sperrigen Resten untersucht. Investigation on the Conformation of 2-Diazo-1,3-diketones Conformational analyses of 2-diazo-1,3-diketones (2a–f) with bulky substituents are performed by applying 1H- and 13C-NMR measurements in solution (and in solid state).

Untersuchungen zur Konformation und elektronischen Struktur von Cyclooctadieninen

1985

Die mit semiempirischer Quantenmechanik vorhergesagten Konformationen und elektronischen Strukturen der Cyclooctadienine 1 und 2 werden experimentell an Hand von 1H-NMR- und PE-Spektren verifiziert. Dabei wird Bezug genommen auf eine Reihe von anderen, verwandten Cycloalkinen 3–5 und Cycloalkenen 6–11. Wahrend die hohe geometrische Ringspannung entscheidenden Einflus auf 1 und 2 hat, ist eine Homoaromatizitat, die auf sechs nahezu eben angeordneten π-Elektronen-Zentren beruht, nicht signifikant. Investigations on the Conformation and the Electronic Structure of Cyclooctadienynes Conformations and electronic structures of the cyclooctadienynes 1 and 2, predicted by semi-empirical quantum mec…

Shape Changes of Statistical Copolymacromonomers:  From Wormlike Cylinders to Horseshoe- and Meanderlike Structures

2002

GEPOL: An improved description of molecular surfaces. I. Building the spherical surface set

1990

The algorithm used by the program GEPOL to compute the Molecular Surface (MS), as defined by Richards, is presented in detail. GEPOL starts like other algorithms from a set of spheres with van der Waals radii, centered on the atoms or group of atoms of the molecule. GEPOL computes the MS by first searching the spaces inaccessible to the solvent and consequently filling them with a new set of spheres. Here we study the behavior of the method with its parameters, presenting several examples of application.