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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.
Common fixed-point results are established for a new class of noncommuting selfmaps. We apply them to obtain several invariant approximation results which unify, extend, and complement well-known results. 相似文献
3.
This paper presents an algorithm and the supporting theory for solving a class of nonlinear multiple criteria optimization problems using Zionts—Wallenius type of interaction. The Zionts—Wallenius method, as extended in this paper, can be used for solving multiple criteria problems with concave objective and (implicit) value functions and convex feasible regions. Modifications of the method to handle nonconvex feasible regions and general nonlinear objective functions are also discussed.This research was supported, in part, by a Faculty Research Development Award and by a Council of 100 Research Grant from Arizona State University (Roy), and by a grant from Y. Jahnsson Foundation, Finland (Wallenius). The research was performed while the second author was a Visiting Professor at Arizona State University. 相似文献
4.
Raj Gandhi Kamales Kar S. Uma Sankar Abhijit Bandyopadhyay Rahul Basu Pijushpani Bhattacharjee Biswajoy Brahmachari Debrupa Chakraborti M. Chaudhury J. Chaudhury Sandhya Choubey E. J. Chun Atri Desmukhya Anindya Datta Gautam Dutta Sukanta Dutta Anjan Giri Sourendu Gupta Srubabati Goswami Namit Mahajan H. S. Mani A. Mukherjee Biswarup Mukhopadhyaya S. N. Nayak M. Randhawa Subhendu Rakshit Asim K. Ray Amitava Raychaudhuri D. P. Roy Probir Roy Suryadeep Roy Shiv Sethi G. Sigl Arunansu Sil N. Nimai Singh Mark Vagins Urjit Yagnik 《Pramana》2003,60(2):405-409
This is the report of neutrino and astroparticle physics working group at WHEPP-7. Discussions and work on CP violation in
long baseline neutrino experiments, ultra high energy neutrinos, supernova neutrinos and water Cerenkov detectors are discussed. 相似文献
5.
Heribert Wiedemeier Asim K. Chaudhuri 《Monatshefte für Chemie / Chemical Monthly》1972,103(1):326-332
Zusammenfassung Durch Röntgenstrahlenbeugung mit Hilfe einer 190 mm Unicam-Hochtemperaturkamera wurde die thermische Ausdehnung von MnSe und MnSe2 von Zimmertemperatur bis 710° bzw. 522° C untersucht. Der thermische Ausdehnungskoeffizient wurde aus den Meßdaten nach der Methode der kleinsten Fehlerquadrate erhalten und beträgt für MnSe: =24,5·10–6°C–1 (94–450° C) und =14,3·10–6°C–1 (450–710° C). Die Ausdehnung von MnSe2 verläuft bis zum Bereich, in dem Zersetzung eintritt, linear. Die Methode der kleinsten Fehlerquadrate ergibt den Wert =20,0·10–6°C–1 (73–522° C).
Mit 2 Abbildungen
Herrn Prof.H. Nowotny gewidmet. 相似文献
High temperature X-ray studies of the thermal expansion ofMnSe andMnSe 2
The thermal expansion of MnSe and MnSe2 has been studied above room temperature up to 710° and 522° C, resp., by X-ray diffraction techniques using a 190 mm Unicam high temperature camera. The thermal expansion coefficients, , obtained from a linear least-squares analysis of the data are for MnSe: =24.5·10–6°C–1 (94–450° C) and =14.3·10–6°C–1 (450–710° C). The expansion of MnSe2 is linear up to the temperature range of decomposition. A least-squares analysis yields a value for of 20.0·10–6°C–1 (73–522° C).
Mit 2 Abbildungen
Herrn Prof.H. Nowotny gewidmet. 相似文献
6.
The standard potentialss
E
o of M/M+ (M=Li, Na, K, Rb, and Cs) electrodes in aqueous urea solutions containing 12, 20, 30 and 37% by weight of urea have been determined at 25°C from emf measurements on the cell M(Hg)/MCl (m), solvent/AgCl–Ag, from the activities of metals in amalgams by use of a similar type of cell in water, and from the values ofs
E
o of the Ag/AgCl electrode determined earlier. The standard free energies of transfer of MCl, G
t
o
(MCl), from water to the mixed solvents, computed by use of these values and those for the Ag–AgCl electrode, rise sharply from Li+ to Na+ but fall from Na+ to K+ and rather sharply from K+ to Cs+ with a maximum at Na+ in all the solvent compositions. This has been attributed to the superimposition of soft-soft interactions on the electrostatic interactions between the ions and the negative charge centers of the possible hydrogen-bonded solvent complexes in the mixed solvents. Comparison of G
t
o
(i) values for individual ions, obtained by a simultaneous extrapolation procedure, with those in aqueous mixtures of methanol,t-butanol, and dimethyl sulfoxide leads to the conclusion that the solvation of these ions in all these solvents is chiefly dictated by the acid-base type of ion-solvent interactions. 相似文献
7.
Summary In acid (HClO4) medium CeIV is reduced to CeIII by 8-hydroxyquinoline (1) and its derivatives, the 5-sulphonate (2) and 7-iodo-5-sulphonate (3), through precursor complex formation. The rates of precursor complex formation have been studied by stopped-flow spectrophotometry for both (1) and (2). Formation of the precursor complex occurs in two concurrent paths involving Ce
aq
4+
and [Ce(OH)]
aq
3+
reacting by Ia and Id processes respectively. The reaction with (3) is, however, too fast for the stopped-flow method. The rates for subsequent intramolecular electron transfer processes in the precursor complexes are sufficiently slow for all the three species(1)–(3) for evaluation by conventional spectrophotometry. For the electron transfer process the rate varies in the sequence:(2)>(1)(3) due to electron-withdrawing character of the substituent SO
3
–
and electron-releasing character of I. 相似文献
8.
Ashis Kumar Pondit Asim Kumar Das Soma Gangopadhyay Debabrata Banerjea 《Transition Metal Chemistry》1988,13(6):437-439
Summary Acid catalysed dissociation of the copper(II) and nickel(II) complexes (ML2+ of the quadridentate macrocyclic ligand 1, 5, 9, 13-tetraaza-2, 4, 4, 10, 12, 12-hexamethyl-cyclohexadecane-1, 9-diene (L) has been studied spectrophotometrically. Both complexes dissociate quite slowly with the observed pseudo-first order rate constants (kobs) showing acid dependence; for the nickel(II) complex (kobs)=kO+kH[H+], the ko path is however absent with the copper(II) complex. At 60°C (I=0.1M) the kH values areca 10–4 M–1 s–1 for both complexes; k
H
Cu
/k
H
Ni
=ca. 3.9, comparable to some other square-planar complexes of these metal ions. The rate difference is primarily due to H values [copper(II) complex, 29.4±0.5 kJ mol–1; nickel(II) complex, 35.6±1.5 kJ mol–1] with highly negative S values [for copper(II), –215.5 ±6.1 JK–1 mol–1 and for nickel(II), –208.1 ±5.6 JK–1 mol–1] which are much higher than the entropy of solvation of Ni2+ (ca. –160 JK–1 mol–1) and Cu2+ (ca. –99 JK–1 mol–1) ions; significant solvation of the released metal ions and the ligand is indicated. 相似文献
9.
Summary In aqueous solution [Cu(bigH)2]2+ (bigH=biguanide) reacts with 2,2-bipyridyl (bipy) and 1,10-phenanthroline (phen) through intermediate formation of ternary complexes [Cu(bigH)(L)]2+ and [Cu(bipy)(phen)]2+ and binary complexes [CuL2]2+ (L=bipy, phen). The rates of the different steps have been followed in borax buffer (pH 8.0±0.1) by stopped-flow spectrophotometry. For each step kobs=k0+kL[L] and the kL path appears to be associative. H and S values for the kL path conform to an isokinetic trend. 相似文献
10.