J. Duchesne's Advances in Chemical Physics: Structure & Properties of PDF


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 serious, authoritative reviews of advances in each quarter of the self-discipline. full of state of the art study mentioned in a cohesive demeanour no longer stumbled on in other places within the literature, each one quantity of the Advances in Chemical Physics sequence serves because the excellent complement to any complicated graduate type dedicated to the learn of chemical physics.


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

Sample text

4) Free-Valence I n d e x This concept can be considered as the quantum mechanical expression of ideas advanced at the beginning of the century by Flurschein, Werner (residual affinity) and Thiele (partial valency), according to which atoms in a molecule may not have used up their capacity to combine. Each atom has a maximum power or capacity for uniting, and the difference between this maximum value and its real bonding capacity is called the free-valence index. 732-N, (60) When numerical values are determined for q,, p,,, and F , then a molecular diagram is available, a great advance over the classical chemical formula in representing molecular chemical behavior.

In these equations, we have employed the following standard symbols : H,, = J x , H x , d r = a, = ’8, XrXUd“ (28) (30) The integral H,,, called the Coulomb integra1,So depends on the nuclear charge and the type of orbital. Since we supposed the molecule to contain only carbon atoms, ar represents, to a first approximation, the energy of a 2pzelectron of the carbon atom in the presence of the other nuclei; it may be considered to measure approximately the electronegativity of that atom. Its numerical value, referred to the electron removed to infinity, is negative.

FERNhNDEZ-ALONSO [CHAP. 1 is calculated. This method is more general-but more complexthan the first because it provides a unifying explanation, not only of the reactivities of different positionsin amolecule, but also of a whole series of conjugated molecules with respect to the three types of reaction. The dynamic method is divided, in turn, into the “localized method”, due t o m e l a n d , and the “ delocalization theory”. 34 Although it is difficult to establish general criteria for aromatic substitution, the position of maximum reactivity is usually given, according to the static and localization methods, by the following rules : (u) Electrophilic substitution (positive ions) will occur where there is the highest electronic charge, q, the minimum for localization energy, A,( - p ) , and a high value of free valence, F .

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

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