Search results for "Vicinal"
showing 10 items of 37 documents
One-Pot Synthesis of Trisubstituted 1,2-Amino Alcohols from Deprotonated α-Amino Nitriles
2008
A short synthesis of N,1,2-trisubstituted vicinal amino alcohols by 1,2-addition of deprotonated N-monosubstituted α-amino nitriles to aldehydes and subsequent one-pot reduction of the intermediates with borane–THF is described. This procedure leads to the predominant formation of the anti-configured products. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)
Structural changes in the crystal packing of highly hindered symmetrical vicinal bis-amides
2007
The crystal structures of 1,4-bis(3,5-di-tert-butyl-2-hydroxybenzamido)butane (1) and 1,3-bis(3,5-di-tert-butyl-2-hydroxybenzamido)-2,2-dimethylpropane (2) have being characterized by single crystal X-ray diffraction. Their crystal packing is discussed in terms of the different interactions they exhibit. A brief discussion, based on hydrogen bonds, on the structural features of bis-(3,5-di-tert-butyl-2-hydroxybenzamide) compounds is carried out.
Transversal thermovoltages of (1 1 9) Bi2Sr2CaCu2O8+δ thin films on vicinal (1 1 0) SrTiO3 substrates
1997
Abstract Biaxial textured (1 1 9) oriented Bi 2 Sr 2 CaCu 2 O 8+δ thin films were fabricated by DC-Magnetron sputtering on vicinal (1 1 0) SrTiO 3 substrates. The crystal orientation and stochiometry of the films were obtained from precise X-ray diffraction measurements in four-circle geometry. According to anisotropic transport measurements, the superconducting transition temperature is approximately 47 K and the normal state resistivities along two perpendicular paths differ by a factor of 13.5. Transversal thermoelectric effects were investigated by measuring thermovoltages transverse to temperature gradients parallel to the surface normal induced by pulsed laser irradiation. At room tem…
Interstitial defects in diamond: A quantum mechanical simulation of their EPR constants and vibrational spectra
2020
The local geometry, electronic structure, and vibrational features of three vicinal double interstitial defects in diamond, ICIC, ICIN, and ININ, are investigated and compared with those of three "simple" ⟨100⟩ interstitial defects, ICC, ICN, and INN, previously reported by Salustro et al. [Phys. Chem. Chem. Phys. 20, 16615 (2018)], using a similar quantum mechanical approach based on the B3LYP functional constructed from Gaussian-type basis sets, within a supercell scheme, as implemented in the CRYSTAL code. For the first time, the Fermi contact term and hyperfine coupling tensor B of the four open shell structures, ICIC, ICIN, ICC, and ICN, are evaluated and compared with the available ex…
Pairwise effects of chlorine substituents on the13C NMR chemical shifts of dichlorobicyclo[2.2.1]heptanes (norbornanes)
1984
The 13C NMR spectra of nine dichlorinated bicyclo[2.2.1]heptanes (norbornanes) have been measured and assigned. The pairwise effects of chlorine substituents which cause deviations from the additivity of single-substituent effects were investigated and are discussed. The largest effect found is the high-field shift of carbons bearing vicinal cis substituents. In the case of geminal substitution deviations from additivity were found to be to low field and large in the γ, smaller in the β and negligible in the α chemical shifts. The observed deviations for 1,3-disubstituted cases vary from −3.2 to +1.1 ppm at different carbons, allowing no simple explanation. Replacement of α-hydrogen in a di…
Deoxygenative Divergent Synthesis : En Route to Quinic Acid Chirons
2020
The installation of vicinal mesylate and silyl ether groups in a quinic acid derivative generates a system prone for stereoselective borane-catalyzed hydrosilylation through a siloxonium intermediate. The diversification of the reaction conditions allowed the construction of different defunctionalized fragments foreseen as useful synthetic fragments. The selectivity of the hydrosilylation was rationalized on the basis of deuteration experiments and computational studies. peerReviewed
Herstellung und 13 C‐NMR‐Spektroskopie isomerer 1,4‐Heterophosphorinanium‐Salze
1978
Die quartaren Diallylphosphonium-Salze 1–8 werden mit Natronlauge, Natriumhyrogensulfid. Ammoniak oder prim. Aminen zu den 1,4-Oxa- (9–14), 1,4-Thia- (15–21) und 1,4-Azaphosphorinanium-Salzen (22–36) umgesetzt. Die Konformation bzw. Konfiguration der in den meisten Fallen als Isomerengemische anfallenden Salze 9–36 wird 1H- bzw. 13C-NMR-spektroskopisch untersucht. Eine Abhangigkeit von der geometrischen Anordnung sowohl der 4JPH- als auch der vicinalen3JPC-Kopplungskonstanten konnte bei diesen nicht gespannten 1,4-Diheterocylohexanen festgestellt werden. Synthesis and 13C NMR Spectra of Isomeric 1,4-Heterophosphorinanium Salts The phosphonium salts 1–8 react with aqueous sodium hydroxide, s…
Solution structure of R2Sn(IV)-β-N-Acetyl-Neuraminate (R=Me, Bu) complexes in D2O and DMSO-d6: experimental NMR and DFT computational study.
2007
Two diorganotin(IV)-NANA complexes (NANA (1) = beta-N-acetyl-Neuraminic Acid = 5-amino-3,5-dideoxy-D-glycero-beta-D-galactononulosic acid) with formula Me(2)Sn(iv)NANA (2) and Bu(2)Sn(IV)NANA (3) were synthesized and characterized by (1)H, (13)C and (119)Sn NMR spectroscopy, both in D(2)O and DMSO-d(6) solutions. The experimental data in DMSO suggested the monosaccharide bidentate chelation via O1 carboxylate and vicinal O2 alkoxide atoms, which, in D(2)O, can be dynamically extended to a third binding site (O8 atom) of the pendant chain. Coordination at the tin atom is discussed on the basis of experimental NMR data and DFT calculation.
Growth mode and self-organization of LuPc2on Si(001)-2×1vicinal surfaces: An optical investigation
2012
We report an investigation of the initial growth and of the self-organization of lutetium biphthalocyanine LuPc2 on Si(001)-2 x 1 vicinal surfaces. Using surface-sensitive optical spectroscopies, namely, surface-difference-reflectance spectroscopy (SDRS) and reflectance-anisotropy spectroscopy (RAS), together with local-probe microscopies, we are able to propose a scenario for the growth mode up to about 20 nm. We demonstrate that the growth mode initially proceeds through the formation of a wetting layer, followed by the formation of clusters whose sizes increase while keeping a constant shape in which the molecules are inclined. Moreover, the LuPc2 molecules are self-organized along the s…
The amorphous silica-liquid water interface studied by ab initio molecular dynamics (AIMD): local organization in global disorder
2014
International audience; The structural organization of water at a model of amorphous silica-liquid water interface is investigated by ab initio molecular dynamics (AIMD) simulations at room temperature. The amorphous surface is constructed with isolated, H-bonded vicinal and geminal silanols. In the absence of water, the silanols have orientations that depend on the local surface topology (i.e. presence of concave and convex zones). However, in the presence of liquid water, only the strong inter-silanol H-bonds are maintained, whereas the weaker ones are replaced by H-bonds formed with interfacial water molecules. All silanols are found to act as H- bond donors to water. The vicinal silanol…