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A New Approach for Bio-Jet Fuel Generation from Palm Oil and Limonene in absence of Hydrogen

07-Oct-2015 | Jingjing Zhang; Chen Zhao, Chemical Communication, 2015

The traditional methodology includes carbon-chain shortening strategy to produce bio-jet fuel from lipids via a two-stage process with hydrogen. Here, we propose a new solution using a carbon-chain filling strategy to convert C10 terpene and lipids to jet fuel ranged hydrocarbons with aromatic ...


Properties of Pd–Ru–Rh electrodeposits studied by electrochemical, structural and spectroscopic methods

04-Oct-2015 | Author(s): K. Hubkowska, M. Łukaszewski, A. Czerwiński, Journal of Electroanalytical Chemistry, 2015

Publication date: 15 November 2015 Source:Journal of Electroanalytical Chemistry, Volume 757 Author(s): K. Hubkowska, M. Łukaszewski, A. Czerwiński Pd–Ru–Rh electrodeposits were obtained potentiostatically from aqueous baths containing different concentrations of Pd, Ru and Rh ions. ...


Elimination of ketone vapors by adsorption on spherical MCM-41 and MCM-48 silicas decorated with thermally activated poly(furfuryl alcohol)

27-Sep-2015 | Author(s): Kamil Machowski, Piotr Kuśtrowski, Barbara Dudek, Marek Michalik, Materials Chemistry and Physics, 2015

Publication date: Available online 26 September 2015 Source:Materials Chemistry and Physics Author(s): Kamil Machowski, Piotr Kuśtrowski, Barbara Dudek, Marek Michalik Spherical MCM-41 and MCM-48 silicas with different arrangements of mesopores were synthesized in a water–alcohol ...


Intrinsic Folding Proclivities in Cyclic β‐Peptide Building Blocks: Configuration and Heteroatom Effects Analyzed by Conformer‐Selective Spectroscopy and Quantum Chemistry

25-Sep-2015 | Mohammad Alauddin, Eric Gloaguen, Valérie Brenner, Benjamin Tardivel, Michel Mons, Anne Zehnacker‐Rentien, Valérie D ..., Chemistry - A European Journal, 2015

Abstract This work describes the use of conformer‐selective laser spectroscopy following supersonic expansion to probe the local folding proclivities of four‐membered ring cyclic β‐amino acid building blocks. Emphasis is placed on stereochemical effects as well as on the structural changes ...


Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants

25-Sep-2015 | Annia Galano; Leonardo Muñoz-Rugeles; Juan Raul Alvarez-Idaboy; Junwei Lucas Bao; Donald G. Truhlar, Journal of Physical Chemistry A, 2015

An assessment of multireference character in transition states is considered to be an important component in establishing the expected reliability of various electronic structure methods. In the present work, the multireference characters of the transition states and the forming and breaking of ...


A Method to Calculate Redox Potentials Relative to the Normal Hydrogen Electrode in Nonaqueous Solution by using Density Functional Theory-Based Molecular Dynamics

24-Sep-2015 | Ryota Jono; Yoshitaka Tateyama; Koichi Yamashita, Physical Chemistry Chemical Physics, 2015

We demonstrate the redox potential calculation relative to the normal hydrogen electrode (NHE) in nonaqueous solution using a density functional theory-based molecular dynamics (DFT–MD) simulation. The calculation of the NHE in nonaqueous solution consists of two processes: the first step is the ...


Highly Soluble Benzo[ghi]perylenetriimide Derivatives: Stable and Air‐Insensitive Electron Acceptors for Artificial Photosynthesis

23-Sep-2015 | Hung‐Cheng Chen, Chao‐Ping Hsu, Joost N. H. Reek, René M. Williams, Albert M. Brouwer, ChemSusChem, 2015

Abstract A series of new benzo[ghi]perylenetriimide (BPTI) derivatives has been synthesized and characterized. These remarkably soluble BPTI derivatives show strong optical absorption in the range of λ=300–500 nm and have a high triplet‐state energy of 1.67 eV. A cyanophenyl substituent ...


Dynamic Water-Mediated Hydrogen Bonding in a Collagen Model Peptide

23-Sep-2015 | Iwen Fu; David A. Case; Jean Baum, Biochemistry, 2015

In the canonical (G-X-Y)n sequence of the fibrillar collagen triple helix, stabilizing direct interchain hydrogen bonding connects neighboring chains. Mutations of G can disrupt these interactions and are linked to connective tissue diseases. Here we integrate computational approaches with ...


Basicity of trifluoromethylsulfonylformamidines. DFT and FTIR study and NBO analysis

22-Sep-2015 | Bagrat A. Shainyan, Nina N. Chipanina, Larisa P. Oznobikhina, Vladimir I. Meshcheryakov, Journal of Physical Organic Chemistry, 2015

Abstract The effect of the electron–acceptor substituent CF3SO2 at the imine nitrogen atom on the basicity and the electron distribution in N,N‐alkylformamidines () was studied experimentally by the FTIR spectroscopy and theoretically at the DFT (B3LYP/6‐311+G(d,p)) level of theory, including ...


Core Perylene Diimide Designs via Direct Bay‐ and ortho‐(Poly)trifluoromethylation: Synthesis, Isolation, X‐ray Structures, Optical and Electronic Properties

22-Sep-2015 | Tyler T. Clikeman, Eric V. Bukovsky, Xue‐Bin Wang, Yu‐Sheng Chen, Garry Rumbles, Steven H. Strauss, Olga V. Boltalina, European Journal of Organic Chemistry, 2015

Abstract We developed an efficient solvent‐ and catalyst‐free direct polytrifluoromethylation of solid perylene‐3,4,9,10‐tetracarboxylic dianhydride that produced a new family of (poly)perfluoroalkyl bay‐ and ortho‐substituted PDIs with two different imide substituents. Direct hydrogen ...


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