PROMISING THEORETICAL METHODS

You re not going to find journal articles with new syntheses written especially for X or speed anymore. The scientists of the world already have recipes that work and the access to the restricted chemicals necessary to make them work. So why should they look for anything new They don t. There is no reason for them to do so. 

But we have many reasons. That is why the ground are actually progressing the fields of amphetamine science. Believe it or not, the Journal methods on precursors such as ours published research work. Half of the stuff in able, proper science done by people with no amazing when you think about it. 

So like Strike was saying, without any new, direct literature synthesis of amphetamines, we are forced to take ideas from work on molecules that are similar to our own. Often molecules that one would not think have any relationship at all. 

For molecules similar to safrole or allylbenzene we take the work done on any terminal alkene such as 1-heptene, 1 octene. Another term to look for is olefin which is a term for a doublebond containing species. What we then look for are articles about these olefins where the functional groups we are looking for are formed. Articles with terminology like methyl ketones from (P2P), ketones from , amines from etc. Or when we want to see about new ways to aminate a ketone (make final product from P2P) we look for any article about ketones where amines are formed. Sound like science fiction to you Well, how do you think we came up with half the recipes in this book It works  

The dream of every X chemist is to get that amine function directly on the safrole molecule without having to go thru any intermediate such as the ketone of MD-P2P or the bromine of bromosafrole. But Strike can tell you right now that that is very, very tough (that is why there ain t no methods for it). About the only article Strike has ever found for the actual placement of an amine directly on a terminal alkene (a.k.a. safrole) is the following [79]  

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Thus, it appears that several systems have been developed which hold promise as prototypes of biomimetic solar energy conversion devices. And in conjunction with the advances being made in experimental and theoretical methods for investigating molecular excited-state processes, prospects for the development of practical biomimetic devices are now substantially better than they were only a decade ago. 

An extension of molecular mechanics, known as molecular dynamics, requires more computer power, but promises to provide more realistic models for molecules in solution. It will undoubtedly become the theoretical method of choice for complex biological systems as super-computing becomes cheaper and more readily available [272, 273]. 

It is our intention that this special edition serve as a useful catalyst and inspiration, to give the readers an idea of the state of the art and its utility in applications of theoretical methods to atmospheric science and we encourage further work in the areas specified by the authors in their contributions. All promise to have a global impact on science and the environment, and perhaps peace [17]. 

A group of theoretical methods exists where the electronic wavefuntion is computed, and the atomic nuclei are propagated (using classical equations of motion). The Car-Parrinello MD method is one of this type [22-24]. These methods he between the extremes of the classical and ab initio methods, as they include some (quantum) electronic information and some (classical) dynamics information. These methods are called ah initio or first principles MD if you come from the classical community and semi-classical MD if you come firom the quantum community [9], Ah initio MD methods are far more expensive and cannot simulate as many molecules for as long as the classical simulations, but they are more flexible in that structures are not predetermined and information on the electronic structure is retained. Semi-classical MD can be carried out under periodic boundary conditions and thus the local liquid environment, and any extended bonding network, vyill be present. These methods hold a great deal of promise for the future study of ionic liquid systems, the first such calciilations on ionic liquids were reported in 2005 [21,25]. 

The second difference between molecular and solid-state fields is the lack, in the latter, of a reference theoretical method. Post-HF techniques in molecular quantum chemistry can yield results with a controlled degree of accuracy. In the absence of experimental data, the results obtained with different DFT functionals could be compared against those calculated with the reference computational technique. Recent developments in wavefunction methods [9], GW techniques [38], and quantum Monte Carlo (QMC) [39] for solid-state systems aim at filling this gap, and are promising for future work, but at present they still suffer from a limited applicability. 

The promising theoretical advances outlined above, especially the use of the hyperradius as a useful adiabatic coordinate both for unimolecular reaction models and collinear bimolecular reactions, are likely to be important tools for further progress. In particular, the actual computed P matrix elements for the systems considered here confirm indications from previous studies on the limits of the validity for the adiabatic approximation, and offer interesting clues on how to go beyond. This is particularly important if we are going towards applying these methods to the real 3-D world [56], where resonances in reactions can now be seen experimentally [57]. 

It is now possible to explore the high temperature properties of Earth materials from first principles. The combination of efficient first principles methods for computing the total energy, interatomic forces, and stresses, with a variety of statistical mechanical methods including molecular dynamics, Monte Carlo, and approximate treatments such as the cell model promises rapid progress. With continued advances in computational power, and in the development of new theoretical methods, one foresees significant progress in three areas. 

This technique promises to be a unique tool for determining an essential detail of chemical reactions - the geometries of their transition states. It remains to be seen how this approach, critically dependent on the special hydrophobic effect in water solution, can be apphed generally to such questions. It should be added that the conclusions we have reached so far are consistent with detailed quantum mechanical calculations that are also reported in the papers. Thus these experimental approaches can be used to test and vahdate theoretical conclusions. We can look forward to a future in which the detailed paths of chemical reactions are calculated with theoretical methods and validated by techniques such as the one developed in our work. 

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