Joint experimental-theoretical approach

The supramolecular self-assembly approach in the solid state from solution, leading to well defined nanostructures has been discussed in a comprehensive paper that describes the main features related to this method interactions of macromolecules with the substrate surface, design of well defined molecular structure, and use of block copolymers have been considered in a joint experimental-theoretical approach, in view of understanding the structure-property relationship of conjugated nanostructures [30],... 

Regarding intermolecular interactions, of specific importance for collisional chirality exchange, a study has been performed on the H202-rare gas systems [122], for which information should also come from molecular beam experiments in our laboratory (see Sections 2 and 3). This will extend to these systems the joint experimental and theoretical approach already tackled for interactions of H2O [66, 68] and H2S [94] with the rare gases. 

For synthetic purposes, Pd catalyst on a polymeric support was developed and the addition reaction was carried out with excellent product yields of 94-99% and excellent stereoselectivity >99 1 (Scheme 3.64) [113]. After completion of the reaction the catalyst was easily isolated by filtration and a pure product was obtained after solvent evaporation (>98% purity without any additional purification procedures). Unfortunately, this synthetic approach was not applicable to Ph2Se2 addition to alkynes, since, at 140 °C, triphenylphosphine bound to the polymer reacted with Ph2Se2, resulting in selenium atom transfer to the phosphorus (Se=PR3) and formation of Ph2Se as a by-product. The mechanism of this side reaction was addressed in a joint experimental and theoretical study, which revealed the relationship between the C-Z and Z—Z bonds activation by Pd complexes [114]. 

In reviewing the material, experimental data are reported together with theoretical results when these are available, in line with the approach outlined above. The outline of the chapter has been kept similar to that of the previous edition. Proton and C NMR spectra have been treated jointly, since in the majority of studies the NMR spectra for both these nuclei are reported and analyzed. Two short outlines have been introduced concerning boiling points and gas chromatography. 

Theoretical and experimental work on the transport of bulk material started in earnest around 1960. A collection of experimental and theoretical work was presented at a joint ASME-CSME Conference on Mechanics Applied to the Transport of Bulk Materials [1] and the U.S.-Japan seminars on Continuum Mechanical and Statistical Approaches in the Mechanics of Granular Materials [2]. Books on particulate solids have been written by Orr [3] and Brown and Richards [4]. Review articles have been published by Richards [5], Wieghardt [6], and Savage [7]. Some of the pioneering work on flow of bulk solids was done by Jenike [8, 9]. 

Here we discuss a joint theoretical and experimental study of the influence of solvent polarity on the second-order molecular polarizability p of p-nitroaniline and the push-pull polyene l,l-dicyano-6-dibutylamine-hexa-triene [144]. The calculations are carried out at the Har-tree-Fock ab initio level on the basis of an expanded self-consistent reaction field approach and are compared to hyper-Rayleigh scattering measurements performed in solvents with a wide range of dielectric constants. 

In summary, time-resolved photoelectron imaging spectroscopy with the very high time-resolution of 22 fs using two-colour deep UV pulses and ab initio nonadiabatic dynamics simulations have for the first time revealed the ultrafast deactivation processes from S2 to So state in furan. Joint theoretical and experimental results represent a general approach for investigation of ultrafast photochemical reactions, allowing to identify the fingerprints of the character of electronic states with an unprecedented precision. 

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