CHEMICAL-SHIFTS
Theoretical calculations of chemical shifts of meta l chelates of 1, 2 naphthoquinone dioxime
... It is observed that silver chelate is made up of seven atom ring and the valence of silver is two. The chelates of cadmium, lead, zinc and mercury with 1-2 naphthoquinone dioxime are formed with six member ring and ...
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Substituent effects on Ni 61 NMR chemical shifts
... Ni chemical shifts as a probe into the electronic structure of Ni complexes is of interest, taking advantage of the broad chemical shift range and sensitivity towards substituent effects that is ...
22
The effects of extraframework species on the structure based prediction of 31P isotropic chemical shifts of aluminophosphates
... changes in the local geometry, it was often not possible to use the experimental crystal structures to predict meaningful chemical shifts (for our approach or any similar method that relies on accurate ...
13
A study of Fe3O4@ Si18O27 catalyst through Statistical-Nucleus Independent Chemical Shifts(S-NICS) method
... nucleus-independent chemical shifts in many points of shielding areas around the rings of borazine, benzene and naphthalene, by choosing specified and suitable distances (Scheme ...
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OXIDO- AND DIOXIDOVANADIUM(V) COMPLEXES WITH O-VANILLIN SEMICARBAZONE: SYNTHESIS AND CRYSTAL STRUCTURE
... of chemical shifts for these particular semicarbazone nitrogen nuclei exclude the involvement of pure keto- form of the ligand in the coordination to metal, being an obvious indication on the afore- ...
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Reactivity of 1-Isothiocyanato Six Membered Silatrane towards Lewis Acids
... All operations were carried out under dry nitrogen atmosphere. Solvents were freshly distilled under inert atmosphere from sodium (hexane), and phosphorus pentaoxide (dichloromethane) before use. Hydrous iron(III) ...
6
The synthesis and characterization of new higher nuclearity arene ruthenium sulfur clusters : a thesis presented in partial fulfillment of the requirements for the degree of Master of Science in Chemistry at Massey University, New Zealand
... Chemical shifts, Ru-N bondlengths and distances of cymene-Ru for two cationic complexes with nitrogen containing ligands Crystallographic data of the mono-ammonia complex Chemical shifts[r] ...
147
Accelerated Imaging Techniques for Chemical Shift Magnetic Resonance Imaging
... with chemical shifts corresponding to pyruvate, pyruvate hydrate, lactate, alanine, and bicarbonate were reconstructed using the proposed reconstruction for cases of low and high B ...
144
Insights into the acid base properties of PtIV diazidodiam(m)inedihyroxido complexes from multinuclear NMR spectroscopy
... in shifts of the NMR peaks from nearby nuclei in a molecule. Such shifts occur when the rate of proton ex- change is fast on the NMR time scale and represents the weighted average of the chemical ...
9
Intelligent Neural Network For Bacteria Classification: An Innovation In Artificial Neural Network
... In this section, we discussed some relevant research works which have been done by the application of Artificial Neural Network (ANN).Larsen et al. in 2015 [2] found and analysed some ecologically important microbial ...
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The synthesis and characterization of new higher nuclearity arene ruthenium sulfur clusters : a thesis presented in partial fulfillment of the requirements for the degree of Master of Science in Chemistry at Massey University, New Zealand
... Chemical shifts, Ru-N bondlengths and distances of cymene-Ru for two cationic complexes with nitrogen containing ligands Crystallographic data of the mono-ammonia complex Chemical shifts[r] ...
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Cryptococcus neoformans Chemotyping by Quantitative Analysis of 1H Nuclear Magnetic Resonance Spectra of Glucuronoxylomannans with a Computer-Simulated Artificial Neural Network
... Quantitation of SRGs: PeakFit. The original proton NMR data for the SRG region were analyzed by using PeakFit as described in Materials and Methods. The PeakFit analysis using the FELIX ASCII file generated from the ...
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Probing intermolecular interactions and three dimensional packing of organic molecules by solid state NMR
... In the context of this thesis, solid-state NMR has much potential to play a significant role in the complete structural determination of crystalline powders, primarily in collaboration with first-principles calculations ...
228
Nuclear Magnetic Resonance Studies of α Chymotrypsin I NMR Studies of the Binding of Small Molecule Inhibitors to α Chymotrypsin II NMR Studies of the Interaction of N TFA D Tryptophan Semicarbazide with α Chymotrypsin III ^(13)C NMR Studies of Methylated α Chymotrypsin IV NMR Studies of Acylated Chymotrypsins
... Since the primary effect on the environment seen by the m odifying methyl group is controlled by the active site region, a comparison of the chemical shifts observed in methylated trypsi[r] ...
214
Two dimensional NMR lineshape analysis
... two chemical shifts and linewidths associated with each state, plus global model ...fit chemical shifts and linewidths for the first spectrum alone, then hold these parameters constant for the ...
9
Lanthanide Shift Reagents and Their Applications in Nuclear Magnetic Resonance Spectroscopy-A Perespective
... Hinkley used to find the paramagnetic shift in case of chlorestrol. The results obtained were landmark and form the basis of paramagnetic NMR spectroscopy. In his experiments, the NMR spectrum of cholesterol without any ...
6
Structure determination, vibrational bands and chemical shift assignments of 3-(4-(3-(2,5-dimethylphenyl)-3-methylcyclobutyl)thiazol-2-yl)-2-(o-tolyl)thiazolidin-4-one: A combined experimental and quantum chemical density-functional theory studies
... and chemical shifts) from the theo- retical molecular structures [DFT/B3LYP/6- 31G(d,p) and DFT/B3LYP/6-31G+(d,p)] were compared with their experimental (X-ray diffrac- tion, FT-IR and NMR) ...
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An NMR study of molecular dynamics in organic crystalline compounds
... Chemistry involves a great deal more than the study of molecules in the solution state. Many of the most exciting advances in modem chemistry involve the chemical and physical properties of solids. It would seem ...
189
Integrating calculation and experiment : developing processes and tools for NMR crystallography of organic solids
... Independent Chemical Shift (NICS) is demonstrated, where a calcula- tion is performed on a unit cell containing neighbouring molecules but excludes the molecule of ...
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Solution structure of a Plasmodium falciparum AMA 1/MSP 1 chimeric protein vaccine candidate (PfCP 2 9) for malaria
... backbone chemical shift assignments can be obtained for a reasonable por- tion of the residues in ...of chemical shifts was ...significant chemical shift changes in PfAMA-1(III) were charged ...
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