Advances in Chemical Physics, Volume 7: Structure and by J. Duchesne

By J. Duchesne

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 zone of the self-discipline. jam-packed with state-of-the-art study said in a cohesive demeanour now not came upon in different places within the literature, every one quantity of the Advances in Chemical Physics sequence serves because the ideal complement to any complex graduate category dedicated to the learn of chemical physics.

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Extra info for Advances in Chemical Physics, Volume 7: Structure and Properties of Biomolecules (v. 7)

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The static structural indices for atoms (q,, F,) and for bonds, p,,, are used. In the dynamic method, it is the stability of the hypothetical transitioncomplex that 44 J. I. 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”.

Another of its serious diffculties is that when applied to large organic molecules the calculation of the wave function is extremely laborious. ) Furthermore, its application to heteronuclear molecules is excluded by mathematical difficulties. Even if now the major part of the studies of molecular structure are carried out using the other method, it should not be forgotten that the VB theory contains a large element of truth and corresponds more closely to the intuition of classical chemists. The other method, the HM (Hund-Mulliken) or theory of molecular orbitals (MO),is the one we will apply in our study and is described in detail below.

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.

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