By J. Duchesne

ISBN-10: 0470143533

ISBN-13: 9780470143537

ISBN-10: 047022360X

ISBN-13: 9780470223604

The Advances in Chemical Physics sequence offers the chemical physics and actual chemistry fields with a discussion board for severe, authoritative reviews of advances in each region of the self-discipline. packed with state of the art examine suggested in a cohesive demeanour now not came across in other places within the literature, every one quantity of the Advances in Chemical Physics sequence serves because the excellent complement to any complex graduate type dedicated to the examine of chemical physics.


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Extra info for Advances in Chemical Physics: Structure & Properties of Biomolecules, Volume 7

Example text

FERNANDEZ-ALONSO [CHAP. 1 I and lactam-lactim (the last, keto-enol) tautomerism : however, there is ample experimental evidence suggesting that these compounds are present exclusively in amino, and predominantly in lactam, forms. We give molecular diagrams obtained by FernBndez-Alonso and Domingo 27, 28 for purine (11),adenine (111),guanine (IVa, lactam form), hypoxanthine (Va), xanthine (VIa) and uric acid (VIIa). )The values indicated by arrows correspond to the r-electron densities, the other ones to the bond orders.

Analysis of the electronic clouds of sigma bonding orbitals leads t o certain properties. They have cylindrical symmetry with respect to the internuclear axis, the origin of the almost free rotation around single bonds. At the same time they give an idea of the approximate size of the molecule. Finally, the charge distribution resulting from the overlap provides a slight but definite concentration in the internuclear region which, by virtue of the Hellman-Feyman theorem, can be shown to hold the nuclei together.

6) Chentical Reactivity One of the aspirations of quantum chemistry is to provide a theoretical interpretation of the chemical behavior of organic molecules. The problem is difficult because many factors enter the determination of the reactivity of a molecule ; thus one tries to find certain characteristics of molecules and design a model of the process suitable for treatment by quantum mechanical methods. One must distinguish two aspects of the study of chemical reactions: studying the reactivity of the different centers of a molecule or determining variations among molecules of a family of compounds.

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Advances in Chemical Physics: Structure & Properties of Biomolecules, Volume 7 by J. Duchesne

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