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111.
Åse Støg»rd 《Chemical physics letters》1975,36(3):357-360
Ab initio as well as semi-empirical SCF MO calculations are presented for ClCN and ONCl. The relative intensities for Cl Kβ emission in the two molecules were calculated. The calculated spectra from the ab initio wavefunctions are in excellent agreement with experiments. 相似文献
112.
Lennart Mårtensson Staffan Bergström Britt-Marie Svensson Lennart Mathiasson 《International journal of environmental analytical chemistry》2013,93(1):17-27
Different methods for treatment of leachate from a municipal solid waste (MSW) landfill were tested in a pilot plant. Raw leachate was pre-treated with aeration and sedimentation, followed by several parallel individual steps such as bioremediation, chemical oxidation, ozonation, and geo-bed filters. The efficiency of different treatment steps was evaluated according to one previously developed protocol, which includes measurements of several parameters such as conductivity, pH, nutrients, chloride, metals, organic compounds, and acute toxicity before and after a treatment step. The treatment steps which showed the highest efficiency towards organic pollutants in leachate were ozone treatment and chemical oxidation. The use of an adsorption filter, a geo-bed with a mixture of peat and bottom ash with ca 10% remaining carbon, also had good effects. A combination of pre-treatment and a geo-bed filter with peat and carbon ash gave the best overall treatment results when water-quality parameters such as total organic carbon and ammonia-nitrogen were also considered. 相似文献
113.
Dr. A. Pernille Tofteng Dr. Søren L. Pedersen Prof. Dan Staerk Prof. Knud J. Jensen 《Chemistry (Weinheim an der Bergstrasse, Germany)》2012,18(29):9024-9031
Precise microwave heating has changed the way many small molecules are being synthesized and, currently, the field of solid‐phase peptide synthesis is undergoing dramatic changes owing to the use of microwave heating. To fully reap the benefits of precise microwave heating for the formation of amide bonds in peptide synthesis, it is important to understand the kinetics of formation and break‐down of activated esters and their N‐acylation of the nascent peptide chain at elevated temperatures. Herein, we present systematic studies of, first, the rate of formation of activated esters by NMR spectroscopy and, second, their N‐acylation during peptide synthesis. A study of the amount of residual water in the solvents revealed a significant effect on electrophilic reagents and intermediates. This observation was expanded into a general study of microwave heating in peptide synthesis. 相似文献
114.
Hossein Ali Khonakdar Mahdi Golriz Seyed Hassan Jafari Hossein Abedini Udo Wagenknecht Gert Heinrich 《Macromolecular theory and simulations》2012,21(5):340-349
Transreactions of PET and PEN melt‐mixed in a twin‐screw extruder are investigated. The extruder is modeled and characterized in the frame of a tubular system of closed type. The kinetic modeling is based on a modified second‐order reversible reaction equation, which allows the dispersion equation to be solved analytically. The analysis shows a good agreement between the model and experiment. The axial dispersion model is employed to predict the extent of transesterification reactions (X) and degree of randomness (RD). 1H NMR measurements are performed to estimate X and RD. Theoretical and experimental data are in good agreement. The model can thus be exploited to describe the effects of processing parameters, mixing time, mixing temperature, and blend composition on X and RD.
115.
116.
Per Malmberg Eva Jennische Daniel Nilsson Håkan Nygren 《Analytical and bioanalytical chemistry》2011,399(8):2711-2718
The use of high-resolution, imaging TOF-SIMS is described and examples are made to demonstrate the application of the method
in medical research. Cytochemistry by TOF-SIMS is shown by localization of diacylglycerol (DG) in cryostat sections of hyaline
cartilage and by localization of corticosterone in cryostat sections of the adrenal gland cortex. Quantitative measurements
and comparison of groups is shown by comparing the lipid content of adipose tissue from two mouse strains, transgenic mouse
expressing the FOXC2 gene and wild-type controls. Finally, biopsies made for histopathological diagnosis of infantile reversible
cytochrome c oxidase deficiency myopathy were analyzed in order to define the chemical content of areas showing a pathological
structure in the light microscope. The use of high-resolution, imaging TOF-SIMS in medical research allows analysis of intact
tissue and probe-free localization of specific target molecules in cells and tissues. The TOF-SIMS analysis is not dependent
on penetration of reagents into the sample and also independent of probe reactivity such as cross-reactivity or background
staining. The TOF-SIMS method can be made quantitative and allows for analysis of specific target molecules in defined tissue
compartments. 相似文献
117.
118.
A novel method for assessing structural diversity is presented. Maximum common subgraph identity is used as the measure of similarity between two chemical structures. A conditional probability treatment of similarity distributions for libraries of chemical structures is used to define diversity. This evaluation method together with the evaluation of traditional physicochemical properties is used to assess a large number of chemical libraries and to understand structural differences between these. 相似文献
119.
Nelwamondo Aubrey N. Colletti Lisa P. Lindvall Rachel E. Vesterlund Anna Xu Ning Tan Angela Hiong Jun Eppich Gary R. Genetti Victoria D. Kokwane Banyana L. Lagerkvist Petra Pong Boon Kin Ramebäck Henrik Tandon Lav Rasmussen Gert Varga Zsolt Wallenius Maria 《Journal of Radioanalytical and Nuclear Chemistry》2018,315(2):379-394
Journal of Radioanalytical and Nuclear Chemistry - An international group of laboratories participating in CMX-4 subjected three samples to comparative nuclear forensic analysis using uranium assay... 相似文献
120.
Another Unprecedented Wieland Mechanism Confirmed: Hydrogen Formation from Hydrogen Peroxide,Formaldehyde, and Sodium Hydroxide 下载免费PDF全文
Robert Czochara Prof. Grzegorz Litwinienko Dr. Hans‐Gert Korth Dr. Keith U. Ingold 《Angewandte Chemie (International ed. in English)》2018,57(29):9146-9149
In 1923, Wieland and Wingler reported that in the molecular hydrogen producing reaction of hydrogen peroxide with formaldehyde in basic solution, free hydrogen atoms (H.) are not involved. They postulated that bis(hydroxymethyl)peroxide, HOCH2OOCH2OH, is the intermediate, which decomposes to yield H2 and formate, proposing a mechanism that would nowadays be considered as a “concerted process”. Since then, several other (conflicting) “mechanisms” have been suggested. Our NMR and Raman spectroscopic and kinetic studies, particularly the determination of the deuterium kinetic isotope effect (DKIE), now confirm that in this base‐dependent reaction, both H atoms of H2 derive from the CH2 hydrogen atoms of formaldehyde, and not from the OH groups of HOCH2OOCH2OH or from water. Quantum‐chemical CBS‐QB3 and W1BD computations show that H2 release proceeds through a concerted process, which is strongly accelerated by double deprotonation of HOCH2OOCH2OH, thereby ruling out a free radical pathway. 相似文献