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1.
Mark Edgar Dee Hayward Fatemeh Zeinali Shahzad Riaz George W. Weaver 《Magnetic resonance in chemistry : MRC》2020,58(2):170-185
A simple to use nuclear magnetic resonance analysis method has been tested on complex 1H, 19F, and 13C multiplets. This open-source line-shape analysis method analysis of total lineshape (ANATOLIA)1 provides some significant advantages over traditional assign-iterate methods of NMR spectral analysis by avoiding false minima and progressing optimisation to the global minimum. The target molecules are 1-perfluorotol-4-yl-2-perfluorotol-4-yl-oxymethyl-1H-benzimidazole (molecule-I) and 1-tetrafluoropyrid-4-yl-2-tetrafluoropyrid-4-yl-thio-1H-benzimidazole (molecule-II) which were produced as part of a family of fluorinated drug scaffolds prepared for anticancer and antiparasitic screening. Spectra display significant second-order effects with 1H Δδ = 3.68 and 4.67 Hz for the aromatic hydrogen “triplets”, with 19F 4JAA', 4JBB', 4JXX', and 4JYY' coupling constants range from +4.8 to −14.0 Hz and for 13C-isotopomers 19F Δδ of up to 111.56 Hz. A spin-system of six coupling nuclei (HaHbHcHd FYFY') was analysed in 12 s, a spin-system of nine coupling fluorine nuclei (AA'BB'CCC-YY') was analysed within 2 min, and 10 coupling nuclei (XX'YY'ZZZ-BB'-Hd) was optimised in 6 min using a laptop computer. ANATOLIA was also robust enough to be able to yield accurate spectral values from inaccurate input values. In both compounds, a fluorine–fluorine coupling constant was identified between the two fluoro-aromatic rings (FBB' and FYY') of +4.05 and +4.67 Hz and attributed to a through-space interaction. Ab initio structure optimisations and coupling constant calculations provided useful input data for spectral analysis. A modern 19F nuclear magnetic resonance spectrum of perfluorotoluene (octafluorotoluene) and analysis from 1975 was used as a test data set to assess ANATOLIA. 相似文献
2.
Kondakov N. N. Mel´nikova T. M. Chekryzhova T. V. Mel´nikova M. V. Zinin A. I. Torgov V. I. Chizhov A. O. Kononov L. O. 《Russian Chemical Bulletin》2015,64(5):1142-1148
Russian Chemical Bulletin - Terminal disaccharide fragment of phenolic glycolipid from Mycobacterium leprae (PGL-I) was synthesized as a glycoside with 4-(2-aminoethoxy)phenyl aglycon. The obtained... 相似文献
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ABSTRACT A new density functional for the study of associating inhomogeneous fluids based on Wertheim's first-order thermodynamic perturbation theory is presented and compared to the most currently used associating density functionals. This functional is developed using the weighted density approximation in the range of association of hard spheres. We implement this functional within the framework of classical density functional theory together with modified fundamental measure theory to account for volume exclusion of hard spheres. This approach is tested against molecular simulations from literature of pure associating hard spheres and mixtures of non-associationg and associating hard spheres with different number of bonding sites close to a hard uniform wall. Furthermore, we compare and review our results with the performance of associating functionals from literature, one based on fundamental measure theory and the inhomogeneous version of Wertheim's perturbation theory. Results obtained with classical DFT and the three functionals show excellent agreement with molecular simulations in systems with one hard wall. For the cases of small pores where only one or two layers of fluid are allowed discrepancies between results with classical DFT and molecular simulations were found. 相似文献
5.
A set of exact conditions is compiled for the purpose of developing and testing approximations for the exchange-correlation energy as a functional of the electron density. Special emphasis is placed upon recently developed density-scaling relationships. Commonly used generalized gradient approximations are compared against several of these conditions. A direct tabular comparison of these functionals (not of calculated properties) with one another is also made. © 1994 John Wiley & Sons, Inc. 相似文献
6.
Ricardo Celorrio Vı́ctor Domínguez Francisco-Javier Sayas 《Comptes Rendus Mathematique》2002,334(10):923-926
In this work we study the solution of Laplace's equation in a domain with holes by an iteration consisting of splitting the problem in an exterior one, around the holes, plus an interior problem in the unholed domain. We show the existence of a decomposition of the solution when the exterior problem is represented by means of a single-layer protential. Also, for the three-dimensional case and with some adjustments for the two-dimensional case, we prove convergence of the method by writing the iteration as a Jacobi iteration for an operator equation and studying the spectrum of the iteration operator. To cite this article: R. Celorrio et al., C. R. Acad. Sci. Paris, Ser. I 334 (2002) 923–926. 相似文献
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Tereza C. R. dos Santos Ricardo Q. Aucélio Reinaldo C. Campos 《Mikrochimica acta》2003,142(1-2):63-66
A simple and direct spectrofluorimetric method has been developed for the determination of aluminum using alizarin red PS
(1,2,4-trihydroxy 9,10-anthraquinone-3-sulfonic acid). The method is based on the strong fluorescence (480/564 nm) of Al3+ and alizarin red. Experimental parameters such as pH, concentration of the ligand, ionic strength of the solution, reaction
time and temperature were optimized in order to maximize the analytical signal. Interferences of several ions (anions and
cations) were studied and evaluated. The linear range of the method extends from 3 to 100 μg L−1. Limit of detection (3sb) was 0.9 μg L−1. The method was tested with a silicate certified reference material. Interferences were eliminated by a liquid extraction
with cupferron.
Author for correspondence. E-mail: aucelior@rdc.puc-rio.br
Received September 10, 2002; accepted January 15, 2003
Published online May 5, 2003 相似文献
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Ricardo Mañé 《Bulletin of the Brazilian Mathematical Society》1997,28(2):141-153
The objective of this note is to present some results, to be proved in a forthcoming paper, about certain special solutions of the Euler-Lagrange equations on closed manifolds. Our main results extend to time dependent periodic Lagrangians with minor modifications.We have chosen the autonomous case because this formally simpler framework allows to reach more easily the core of our concepts and results. Moreover the autonomous case exhibits certain special features involving the energy as a first integral that deserve special attention. They are closely related to the link found by Carneiro [C] between the energy and Mather's action function [Ma].Reprinted by permission of Addison Wesley Longman Ltd. 相似文献