Energetics and mechanisms

The stability of an unsubstituted carbene is quite low in water. Highly correlated ab initio MO calculations have been used to study the energetics and mechanism governing the reaction between the radical CH2 and H20 in the gas phase and in solution, and it was found that methylene reacts in a barrierless fashion to produce the ylide-like intermediate methyleneoxonium, H2C-OH2, which in turn undergoes a 1,2-hydrogen shift to produce CH3OH.128 The presence of substituents appears to stabilize carbenes toward water.129... 

Forster, Th. (1968), in Energetics and Mechanisms in Radiation Biology (G. O. Phillips ed.), p. 183, Academic Press, London. 

MULTIVALENT LECTIN—CARBOHYDRATE INTERACTIONS ENERGETICS AND MECHANISMS OF BINDING... 

From my work in surface and colloid chemistry, I was aware of the energetics and mechanics of wetting and spreading. It followed that cis-compounds with their greater entropy of fusion and flexibility must always spread better and stay tackier on the surface under a given set of conditions. I discussed this with Dr. Mark during an afternoon stroll in 1951. He agreed and also pointed out that cis-chains with their more... 

Beynon, J.H. Gilbert, J.R. Energetics and Mechanisms of Unimolecular Reactions of Positive Ions Mass Spectrometric Methods, in Gas Phase Ion Chemistry, Bowcts, M.T., editor Academic Press New York, 1979 Vol. 2, Chap. 13, 153-179. 

N. Bodor, M. E. Brewster, and J. J. Kaminski, Reactivity of biologically important reduced pyridines. Part III. Energetics and mechanism of hydride transfer between l-methyl-l,4-dihydronicotinamide and the 1-methylnicotinamide cation, a theoretical study, J. Mol. Struct. (Theochem.) 206 315 (1990). 

In the last 10 years, large advances in computer technology, including those in hardware and software, have made it possible for scientists to carry out computational studies on quite large systems with a reasonable investment of money and time. Chemists have carried out computational studies in order to clarify or support experimental results with respect to structure, energetics, and mechanism, for example. They have also used computation in a predictive sense to discover the properties of molecules that are unknown or so short-lived as to make experimental study ver f difficult. The section that follows includes both purely computational results and computational results used to support conclusions based on experimental work. The selection as to which computational papers should appear in this section and which should appear in another section is somewhat arbitrary. 

Energetics and Mechanism of Physical Sorption by Carbonaceous Solids Evaluation of surface area and porosity factors. 

Yudanov, I. V., Gisdakis, P., Di Valentin, C., Rosch, N. Activity of peroxo and hydroperoxo complexes of Ti(IV) in olefin epoxidation. A density functional model study of energetics and mechanism. Eur. J. Inorg. Chem. 1999, 2135-2145. 

The gradient dynamical system and the catastrophe theories are two very useful and complementary mathematical tools for the study of the energetic and mechanisms of chemical reactions. We propose a classification of the potential functions and of the control space parameters. It emerges that the structural stability is a central concept for the understanding of chemical reactions and of chemical reactivity. 

P. Gisdakis, 1. V. Yudanov, N. Rdsch, Olefin epoxidation by molybdenum and rhenium peroxo and hydroperoxo compounds A density functional study of energetics and mechanisms, Inorg. Chem. 40 (2001) 3755. 

P. Gisdakis, W. Antonczak, S. Kostlmeier, W. A. Herrmann, N. Rosch, Olefin epoxidation by methyltrioxorhenium A density functional study on energetics and mechanisms, Angew. Chem. Int. Ed. Engl. 37 (1998) 2211. 

Fibers of rat-tail tendon contain few linkages in the terminal telopeptidique areas. We have shown (J ) that these fibers retain 1 % of water under a vacuum of 10 torr at 20 C and that the hydration in the vapor phase at 20 C shows 3 relatively sharp steps in terms of the energetic and mechanical data, before the appearance of free water near 90 % relative humidity. 

Energetics and Mechanisms of Photoinduced Electron Transfer Degenerate Methylenecyclopropane Rearrangements... 

All animal cells studied up to now show the abiUty to accumulate certain amino acids against their concentration gradients, while for sugars such accumulation was only observed in polarized cells, e.g. cells from small intestine or proximal tubule. Ehrlich cells and other tumor cell lines [53-57], tissue culture cells, avian erythrocytes [58], isolated cells and slices from different tissues [59] were studied for their ability to accumulate amino acids. Apart from investigations with epithelia, studies, on Ehrlich cells, of the energetics and mechanism of the accumulative uptake of amino acids play a fundamental role in working out the concept of cotransport between Na and amino acids by animal cells. 

Forster, T. In Energetics and Mechanisms in Radiation Biology, Phillips, G.O. Ed. Academic Press New York, 1968 183 pp. 

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