Modeling Marvels: Computational Anticipation of Novel - download pdf or read online

By Errol G. Lewars

ISBN-10: 1402069723

ISBN-13: 9781402069727

The objective of this e-book is to survey a couple of chemical substances that chemists, either theoretical and experimental, locate attention-grabbing. a few of these compounds, like planar carbon species or oxirene, provide no visible sensible purposes; nitrogen oligomers and polymers, against this, were touted as attainable high-energy-density fabrics. What unites this differently eclectic assortment is that those ingredients are unknown and provide a problem to concept and to synthesis. it really is estimated that this choice of idiosynchractic molecules will entice chemists who locate the learn of chemical oddities fascinating and, once in a while, even rewarding.

"A nice romp via imagined molecules, a problem to the skills of man-made chemists! Errol Lewars leads us expertly via a wonderland of the chemical mind's eye, interesting molecular buildings that don't (yet) exist!"
Prof. Roald Hoffmann - Nobel Laureate, Chem. 1981- Cornell collage, long island, USA

"This publication is a tutorial and stress-free learn, dedicated to species at the fringes of chemical, calculation and conceptual plausibility"
Prof. Joel Liebman, collage of Maryland, Baltimore County, USA

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Additional info for Modeling Marvels: Computational Anticipation of Novel Molecules

Example text

A computational study by the author and coworkers compared the energetics of oxirene extrusion with that of other alkenes, in the generation of alkenes by the retro Diels-Alder reaction [72]; Fig. 13 shows the retro Diels-Alder reactions that were studied. That thermal extrusion is not a feasible route to a highly sensitive molecule like oxirene was not in serious doubt; the main value of the calculations lies rather in the information they provide on the stability of oxirene (ancillary calculations, below, also gave useful information on the rearrangement and spectra of oxirene and dimethyloxirene).

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Struct. (Theochem), 1984, 110, 241. R. M. Minyaev, V. I. Minkin, N. S. Zefirov, Yu. A. Zhdanov, Zh. Org. , 1979, 15, 2009. R. M. Minyaev, V. I. Minkin, N. S. Zefirov, V. I. Natanzon, S. V. Kurbatov, Zh. Org. , 1982, 18, 3. E. Lewars, J. Mol. Struct. (Theochem), 2000, 507, 165. E. Lewars, J. Mol. Struct. (Theochem), 1998, 423, 173. W. E. Billups, M. M. Haley, J. Am. Chem. , 1991, 113, 5084. J. P. Kenny, K. M. Krueger, J. C. Rienstra-Kiracofe, H. F. Schaefer, J. Phys. Chem. A, 2001, 105, 7745. G.

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Modeling Marvels: Computational Anticipation of Novel Molecules by Errol G. Lewars


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