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111.
Ngoc Ha Nguyen Thanh Hue Tran Minh Tho Nguyen Minh Cam Le 《International journal of quantum chemistry》2010,110(14):2653-2670
The density functional theory using a plane‐waves basis set and pseudopotential has been used to study the reaction pathways for ODH of propane on the V2O5(001) surface. The calculations indicated that propane adsoprtion step was initiated by the insertion of vanadyl oxygen O (1) into methylene C? H bond forming an iso‐propanol structure. This step is the rate‐determining step with an activation energy of 23.3 kcal/mol. The subsequent step involved the abstraction of the second hydrogen by O (1) site leading the formation of propene. This process had an activation energy of 22.5 kcal/mol. The elimination of surface bound water molecule at the O (1) was a barrierless process. The energy required for this process was compensated from O2 dissociative adsorption. Finally, the electronic density of state has been applied to prove the reality of the calculated results. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 相似文献
112.
An efficient procedure for synthesizing oxazines was developed by the palladium(0)-catalyzed intramolecular cyclization of a benzamide through a π-allylpalladium (II) complex. Interestingly, the diastereoselectivity of oxazine ring formation was dominantly controlled by the bulkiness of various protecting groups on the secondary alcohols. 相似文献
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114.
Thieu Duc Tho Rayavarapu Prasada Rao Stefan Adams 《Journal of Solid State Electrochemistry》2010,14(10):1863-1867
The electrical conductivity of (LiX) y [(Li2O)0.6(P2O5)0.4](1???y) (X?=?Cl, Br, y?=?0, 0.1, 0.15, 0.2) glasses has been determined over a wide range of temperature and frequency by means of impedance spectroscopy. The real part of the frequency-dependent conductivity exhibits a simple power law feature, and the dimensionless frequency exponent n has been determined. The conductivity spectra show scaling behaviour when the conductivity spectra are scaled by ω/(σ dc T) and ω/ω p . The conductivity relaxation time and activation energy have been estimated from the modulus spectra. Increases of ionic conductivity values with addition of LiX content are in line with the decrease of activation energy and relaxation time. 相似文献
115.
Berwyck L. J. Poad Huong T. Pham Michael C. Thomas Jessica R. Nealon J. Larry Campbell Todd W. Mitchell Stephen J. Blanksby 《Journal of the American Society for Mass Spectrometry》2010,21(12):1989-1999
Ozone-induced dissociation (OzID) exploits the gas-phase reaction between mass-selected lipid ions and ozone vapor to determine
the position(s) of unsaturation. In this contribution, we describe the modification of a tandem linear ion-trap mass spectrometer
specifically for OzID analyses wherein ozone vapor is supplied to the collision cell. This instrumental configuration provides
spatial separation between mass-selection, the ozonolysis reaction, and mass-analysis steps in the OzID process and thus delivers
significant enhancements in speed and sensitivity (ca. 30-fold). These improvements allow spectra revealing the double-bond
position(s) within unsaturated lipids to be acquired within 1 s: significantly enhancing the utility of OzID in high-throughput
lipidomic protocols. The stable ozone concentration afforded by this modified instrument also allows direct comparison of
relative reactivity of isomeric lipids and reveals reactivity trends related to (1) double-bond position, (2) substitution
position on the glycerol backbone, and (3) stereochemistry. For cis- and trans-isomers, differences were also observed in the branching ratio of product ions arising from the gas-phase ozonolysis reaction,
suggesting that relative ion abundances could be exploited as markers for double-bond geometry. Additional activation energy
applied to mass-selected lipid ions during injection into the collision cell (with ozone present) was found to yield spectra
containing both OzID and classical-CID fragment ions. This combination CID-OzID acquisition on an ostensibly simple monounsaturated
phosphatidylcholine within a cow brain lipid extract provided evidence for up to four structurally distinct phospholipids
differing in both double-bond position and sn-substitution. 相似文献
116.
David N. Pham 《Applied Categorical Structures》2014,22(2):419-455
In this paper, we show that $\mathcal{G}$ -Frobenius algebras (for $\mathcal{G}$ a finite groupoid) correspond to a particular class of Frobenius objects in the representation category of $D(k[\mathcal{G}])$ , where $D(k[\mathcal{G}])$ is the Drinfeld double of the quantum groupoid $k[\mathcal{G}]$ (Nikshych et al. 2000). 相似文献
117.
Innovations in chemometrics are required for studies of chemical systems which are governed by nonlinear responses to chemical parameters and/or interdependencies (coupling) among these parameters. Conventional and linear multivariate models have limited use for quantitative and qualitative investigations of such systems because they are based on the assumption that the measured data are simple superpositions of several input parameters. ‘Predictor Surfaces’ were developed for studies of more chemically complex systems such as biological materials in order to ensure accurate quantitative analyses and proper chemical modeling for in-depth studies of such systems. Predictor Surfaces are based on approximating nonlinear multivariate model functions by multivariate Taylor expansions which inherently introduce the required coupled and higher-order predictor variables. 相似文献
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119.
The recent emergence of optical imaging has brought forth a unique challenge for chemists: development of new biocompatible dyes that fluoresce in the near-infrared (NIR) region for optimal use in biomedical applications. This review describes the synthesis of NIR dyes and the design of probes capable of noninvasively imaging molecular events in small animal models. 相似文献
120.
Qiang Lai Xiao-Wen Zhao Jian-Ning Huang Viet-Thanh Pham Karthikeyan Rajagopal 《The European physical journal. Special topics》2018,227(7-9):719-730
This letter gives a general review on the monostability, bistability, periodicity and chaos in gene regulatory network. Some simple motifs that generate monostability, bistability, periodicity and chaos are analytically and numerically reported. Further research directions of the nonlinear dynamics of gene regulatory network are discussed. 相似文献