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Intramolecular Hydrogen (intramolecular + hydrogen)

Distribution by Scientific Domains
Chemistry80%

Terms modified by Intramolecular Hydrogen

  • intramolecular hydrogen bond
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  • intramolecular hydrogen bonding
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    Selected Abstracts

    Dye,fiber interactions in PET fibers: Hydrogen bonding studied by IR-spectroscopy

    JOURNAL OF APPLIED POLYMER SCIENCE, Issue 3 2007
    Karen De Clerck
    Abstract Dye,fiber interactions are studied in poly (ethylene terephthalate) fibers by FT-IR spectroscopy. It is shown for the first time that DRIFTS (diffuse reflectance infrared Fourier transform spectroscopy) serves as an easy applicable and accurate technique for the study of fibrous structures. This article focuses on the possible hydrogen bond interactions in the dye,fiber system, where the PET fibers are dyed with anthraquinone-based disperse dyes. The dyes and related anthraquinone structures are studied in both the dilute solution state, the solid state, and as present in the PET fibers. It is proven that 1-amino anthraquinones show strong "chelate-type" intramolecular hydrogen bonding in all three states. In the fibers an important supplementary intermolecular hydrogen bonding with the CO groups in the PET fiber is observed. The extend of hydrogen bonding seems to be prone to dye concentration variations. Further analysis by modulated differential scanning calorimetry links the hydrogen bonding to an intrinsic plasticizing effect of the dyes affecting the dye diffusion process. This thus offers a tool for the fundamental understanding of the dyeing process and possible observed differences in dyeing behavior in dye,fiber systems. © 2007 Wiley Periodicals, Inc. J Appl Polym Sci 2007 [source]

    Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine

    JOURNAL OF COMPUTATIONAL CHEMISTRY, Issue 7 2001
    L. F. Pacios
    Abstract Ab initio calculations at the MP2/6-311++G** level of theory led recently to the identification of 13 stable conformers of gaseous glycine with relative energies within 11 kcal/mol. The stability of every structure depends on subtle intramolecular effects arising from conformational changes. These intramolecular interactions are examined with the tools provided by the Atoms In Molecules (AIM) theory, which allows obtaining a wealth of quantum mechanics information from the molecular electron density ,(r). The analysis of the topological features of ,(r) on one side and the atomic properties integrated in the basins defined by the gradient vector field of the density on the other side makes possible to explore the different intramolecular effects in every conformer. The existence of intramolecular hydrogen bonds on some conformers is demonstrated, while the presence of other stabilizing interactions arising from favorable conformations is shown to explain the stability of other structures in the potential energy surface of glycine. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 702,716, 2001 [source]

    1H chemical shifts in NMR: Part 22,,Prediction of the 1H chemical shifts of alcohols, diols and inositols in solution, a conformational and solvation investigation

    MAGNETIC RESONANCE IN CHEMISTRY, Issue 8 2005
    Raymond J. Abraham
    Abstract The 1H NMR spectra of a number of alcohols, diols and inositols are reported and assigned in CDCl3, D2O and DMSO- d6 (henceforth DMSO) solutions. These data were used to investigate the effects of the OH group on the 1H chemical shifts in these molecules and also the effect of changing the solvent. Inspection of the 1H chemical shifts of those alcohols which were soluble in both CDCl3 and D2O shows that there is no difference in the chemical shifts in the two solvents, provided that the molecules exist in the same conformation in the two solvents. In contrast, DMSO gives rise to significant and specific solvation shifts. The 1H chemical shifts of these compounds in the three solvents were analysed using the CHARGE model. This model incorporates the electric field, magnetic anisotropy and steric effects of the functional group for long-range protons together with functions for the calculation of the two- and three-bond effects. The long-range effect of the OH group was quantitatively explained without the inclusion of either the CO bond anisotropy or the COH electric field. Differential , and , effects for the 1,2-diol group needed to be included to obtain accurate chemical shift predictions. For DMSO solution the differential solvent shifts were calculated in CHARGE on the basis of a similar model, incorporating two-bond, three-bond and long-range effects. The analyses of the 1H spectra of the inositols and their derivatives in D2O and DMSO solution also gave the ring 1H,1H coupling constants and for DMSO solution the CHOH couplings and OH chemical shifts. The 1H,1H coupling constants were calculated in the CHARGE program by an extension of the cos2, equation to include the orientation effects of electronegative atoms and the CHOH couplings by a simple cos2, equation. Comparison of the observed and calculated couplings confirmed the proposed conformations of myo -inositol, chiro -inositol, quebrachitol and allo -inositol. The OH chemical shifts were also calculated in the CHARGE program. Comparison of the observed and calculated OH chemical shifts and CH. OH couplings suggested the existence of intramolecular hydrogen bonding in a myo -inositol derivative. Copyright © 2005 John Wiley & Sons, Ltd. [source]

    Gas-phase basicities of polyfunctional molecules.

    MASS SPECTROMETRY REVIEWS, Issue 6 2007
    Part 1: Theory, methods
    Abstract The experimental and theoretical methods of determination of gas-phase basicities, proton affinities and protonation entropies are presented in a tutorial form. Particularities and limitations of these methods when applied to polyfunctional molecules are emphasized. Structural effects during the protonation process in the gas-phase and their consequences on the corresponding thermochemistry are reviewed and classified. The role of the nature of the basic site (protonation on non-bonded electron pairs or on ,-electron systems) and of substituent effects (electrostatic and resonance) are first examined. Then, linear correlations observed between gas-phase basicities and ionization energies or substituent constants are recalled. Hydrogen bonding plays a special part in proton transfer reactions and in the protonation characteristics of polyfunctional molecules. A survey of the main properties of intermolecular and intramolecular hydrogen bonding in both neutral and protonated species is proposed. Consequences on the protonation thermochemistry, particularly of polyfunctional molecules are discussed. Finally, chemical reactions which may potentially occur inside protonated clusters during the measurement of gas-phase basicities or inside a protonated polyfunctional molecule is examined. Examples of bond dissociations with hydride or alkyl migrations, proton transport catalysis, tautomerization, cyclization, ring opening and nucleophilic substitution are presented to illustrate the potentially complex chemistry that may accompany the protonation of polyfunctional molecules. © 2007 Wiley Periodicals, Inc., Mass Spec Rev 26:775,835, 2007 [source]

    3-Hydro­xy-6-[(4-hydroxy­phenyl­amino)­methyl­ene]­cyclo­hexa-2,4-dienone and 2-hydroxy-6-[(4-hydroxy­phenyl­amino)­methyl­ene]­cyclo­hexa-2,4-dienone

    ACTA CRYSTALLOGRAPHICA SECTION C, Issue 6 2004
    ak Ko
    The title compounds, both C13H11NO3, exist as the keto,amine tautomers, and the formal hydroxyl H atoms, which display strong intramolecular hydrogen bonds, are located on the N atoms. This is a verification of the preference for the keto,amine tautomeric form in the solid state. The 2-hydroxy isomer has two independent mol­ecules, with the mol­ecules linked by intramolecular N,H,O and O,H,O and intermolecular O,H,O hydrogen bonds into three-dimensional networks. [source]