Topological Studies

Diller A, Loudet C, Aussenac F, Raffard G, Fournier S, Laguerre M, Grelard A, Opella SJ, Marassi FM, Dufourc EJ (2009) Bicelles a natural molecular goniometer for structural, dynamical and topological studies of molecules in membranes. Biochimie 91 744-751... 

Early topological studies a single nucleosome on a DNA minicircle... 

A Topological Study of Electron Transfer and Three-Electron Bond... 

A topological study ofthe electron transfer in Li + CI2 system and of the three-electron hond created throngh this transfer has been achieved, based on the topological concepts of Bonding Evolntion Theory. Our results suggest that the dual cusp catastrophe characterizes the diahatic surface crossings which are subjacent in the classical adiabatic analysis ofthe overall reaction path. 

A topological study of electron transfer and three-electron bond... 

This statement comes from analytical and topological studies [4], Unlike the Lotka-Volterra model where due to the dependence of the reaction rate K(t) on concentrations NA and NB, the nature of the critical point varied, in the Lotka model the concentration motion is always decaying. Autowave regimes in the Lotka model can arise under quite rigid conditions. It is easy to show that not any time dependence of K(t) emerging due to the correlation motion is able to lead to the principally new results. For example, the reaction rate of the A + B -> 0 reaction considered in Chapter 6 was also time dependent, K(t) oc t1 d/4 but its monotonous change accompanied by a strong decay in the concentration motion has resulted only in a monotonous variation of the quasi-steady solutions of (8.3.20) and (8.3.21) jVa(t) (3/K(t) and N, (t) p/f3 = const. 

A topological study of the l,2,4-thiatriazole-5-thiolate anion and some covalent derivatives has been undertaken <2006MI1, 2006JMS(770)13>. In a recent review article, the CHIH-DFT determination of the molecular structure and infrared and ultraviolet spectra of azathiophenes, including 1,2,3,4-thiatriazoles, is discussed <2007MI1>. 

Scheme 5.6 CuOTf-catalyzed [2 + 2] photocycloaddition used for a topology study of inter and intramolecular dimerization of a norbornene derivates.

The study of topological energy surfaces is of considerable interest for the elucidation of reaction mechanisms (see, e.g., Refs. 136-139), and studies by Pancir (140,141) and Mezey (142,143) have contributed significantly. In some instances the topological studies are based on the graph theory, which has become a new mathematical tool of quantum chemists during the last few years. 

We are only at the beginning of these promising topological studies of the experimental densities and it requires further experimental work as well as more comparison between experiment and theory. 

For further details on graph-theoretical notions important in the topological studies of conjugated molecules and benzenoid hydrocarbons in particular see [13]. 

Structural studies can include topological studies, crystallisation and the position of substituted atoms in the framework. One basic question is the number of possible zeolitic frameworks and topological techniques have been used to tackle this, the zeolite framework being viewed as a 4-connected net. A recent paper by O Keeffe et provides a clear discussion of the use of tiling in designing materials. Catlow ... 

Dimoglo, A.S., Bersuker, I.B. and Gorbachov, M.Yu. (1988). Electron-Topological Study of SAR of Various Inhibitors of a-chymotrypsin. Khim-Farm.Zh., 22,1355-1361. 

Classification of control space parameters for topological studies of reactivity and chemical reactions... 

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