Structure and Dynamics in Solution

In a classic paper Tolman and co-workers at Dupont demonstrated that the dihydride (48) was observable by and nmr when /r/5 (triphenyl-phosphine) rhodium chloride was sealed in solution under 

Related solvate complexes have been formed from many other asymmetric chelate biphosphine complexes and with other coordinating solvents. 

The apparent formation of arene complexes on hydrogenation in benzene (e.g., in Reference 61) seems to be an anomaly, since their solution nmr spectra are very different from authentic rhodium biphosphine tetraphenyl- 

Under an inert atmosphere, solvate complexes of the type described above react with dehydroamino acid derivatives to produce new species, the solution structure of which is comparable to (46) or (47). Binding of the olefin and amide groups was established by nmr employing 

Of a number of enamide complexes studied by the present authors, those derived from dipamp proved to be the most rewarding. If the solvate, (53), is reacted with z-a-benzamidocinnamic acid or its methyl ester, then two enamide complexes of similar structure are formed in a ratio of ca 10 1 at room temperature. Since nmr of labeled enamides shows that these have very similar solution structures, they are presumed to be the two diastereomeric complexes (56) and (57), although at this stage the experiment gives no information on their configuration. The DANTE experiment provides the intriguing result that their 

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Incorporation of fluorine into a biological substrate opens a spectral window for viewmg biomolecular structure and dynamics in solution With mmimal background mletference, fluonne NMR can provide clear spectral information for fluorme conlainmg macromolecules, in contrast to an indecipherable mass of signals from proton or carbon NMR Whether the fluonnated unit is termed a probe, tag, marker, or reporter group, its function is the same to act as a beacon of spectral information... 

Khalil M, Demirdoven N, Tokmakoff A (2003) Coherent 2D IR spectroscopy molecular structure and dynamics in solution. J Phys Chem A 107 5258... 

The XH and 13C NMR spectra of the whole series of [F(L8-3H)(H20) ] complexes have been also analyzed in terms of their structure and dynamics in solution (Geraldes et al., 1985 ... 

X-ray Fingerprinting Bioinspired Supramolecular Structure and Dynamics in Solution... 

Nuclear relaxation in paramagnetic complexes occurs due to the time dependent terms in the nuclear spin Hamiltonian. The amount of relaxation effect is dependent on the intensity of electron-nuclear interaction and the rate at which this interaction is interrupted. Thus the relaxation rates of ligand nuclei are determined by the two factors, namely, molecular structure and molecular dynamics in solution. Thus the relaxation rates of ligand nuclei shed light on molecular structure and dynamics in solution. 

The separate pieces of information are now often placed into a complex environment by the application of more than one method of investigation. Typic examples are combination of diffraction experiments of deverse kinds diffraction experiments with computer simulations and/or with thermodynamic and spectroscopic studies. The further continuation of the above tendencies can hopefully lead us to new and unified concepts of structure and dynamics in solutions. 

Blackledge M (2005) Recent progress in the study of biomolecular structure and dynamics in solution from residual dipolar couplings. Prog Nucl Magn Reson Spectrosc 46 23-61... 

The applications of HRMAS have been quite diverse, revealing the abilities of NMR to probe structure and dynamics in the previously troublesome area of semi-solids that could not be investigated by solid-state or solution... 

Peter Kusalik took up an appointment at Dalhousie University in 1989 and developed a research program focused on computer simulation studies of molecular liquids, solids, and solutions. As well as standard simulation approaches, he has explored nonequilibrium molecular dynamics techniques and applied field simulations, the development of new models and methodologies being one aim of his research. A common focus throughout his work has been the examination of the interplay between microscopic structure and dynamics in condensed matter and their relationship to bulk properties. 

In I960 s the molecular aspect was well introduced to solvents, as well as to solutes, and solution chemistry entered the third period. This period was sometimes called "Renaissance of Solution Chemistry". The structure of water and other liquids was discussed in various ways, and such theoretical considerations were highly supported by the development of high-speed computers. Computer simulation studies appeared as a new way of studying structure and dynamics of solutions. 

The measurement of residual dipolar couplings in weakly aUgned proteins can potentially provide unique information on their structure and dynamics in the solution state. The challenge is to extract the information of interest from the measurements, which normally reflect a convolution of the structural and dynamic properties. Tolman et alP" discussed a formalism which allows a first... 

Canto AMT Martins do, Carvalho AJP, Ramalho JPP, Loura LMS (2008) T-20 and T-1249 HIV fusion inhibitors structure and conformation in solution a molecular dynamics study. J Peptide Sci 14 442-447... 

P. Ahlstrom, O. Teleman, and B. jonsson,/. Am. Chem. Soc., 110, 4198 (1988). Molecular Dynamics Simulation of Interfacial Water Structure and Dynamics in a Paravalbumin Solution. 

The characterization of structure and dynamics in metal carbonyl cluster chemistry has understandably been based around single-crystal X-ray diffraction and NMR spectroscopic studies, respectively. As has been shown in the earlier part of this chapter, these sources of data can be used in conjunction to provide a coherent picture of the possible molecular configurations of a given species and the processes by which they interconvert, at least in favorable cases. In general however, it is not possible to determine the geometric structures of these species in solution, nor to obtain direct experimental evidence to confirm that the same structure(s) obtain in solution as in the solid state. Fortunately the rebirth and exploitation of X-ray absorption spectroscopy (XAS) and in particular the application of synchrotron X-ray sources and improved methods of data analysis to EXAFS (Extended X-ray Absorption Eine Structure) spectroscopy has provided exactly this sort of experimental evidence. In this section we provide selective coverage of such work as relates to the structure and dynamics of metal carbonyl clusters. 

The relative lack of flux of neutron sources compared with x-ray sources means that in spite of the large amount of high-quality work achieved to date, the full potential of the unique ability of neutrons to look at structure and dynamics in different ways has not as yet been fully exploited. The solution to this in terms of instrumentation is to collect large amounts of data as efficiently as possible—hence, using larger detector arrays. 

Despite this donble complexity, it is possible to use enzymes in surfactant solutions to get a deeper insight in their structure and dynamics. In this chapter, we showed that enzymes can yield useful information on surfactant hydration, interfacial film rigidity, and partitioning of cosurfactants. Enzymes are also useful as an independent check for pH in reverse microemulsions. We could also show that for some of the properties of microemulsions such as cosurfactant partition coefficients, semi-qnantitative results can be obtained. 

Djuranovic, D., 8c Hartmann, B. (2004). DNA fine structure and dynamics in crystals and in solution The impact of BI/BII backbone conformations. Biopolymers, 73, 356. 

Drifford, M., Delsanti, M. Polyelectrolyte solutions with multivalent added salts stability, structure, and dynamics. In Radeva, T. (ed.) Physical Chemistry of Polyelectrolytes, vol. 99. Surfactant Science Series. Marcel Dekker, NewYork (2001)... 

Di Cola, E., Plucktaveesak, N., Waigh, Ta, et al. Structure and dynamics in aqueous solutions of amphiphilic sodium maleate-containing alternating copolymers. Macromolecules 37, 8457-8465 (2004). doi 10.1021/ma049260h... 

Many import chemical and separation processes in actinide systems are dictated by the solute-solvent structure and dynamics in water and other fluids that are under extremely nonideal conditions such as high concentrations, and high temperatures and pressures. However,... 

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