Bond configurations for

Aniline polymerized differently from the other heteroaromatics as it retained a parallel bonding configuration for the rings. The NH2... 

Another important consideration in the theoretical description of C-N materials is the bonding configuration for the carbon and nitrogen atoms, which make up the solid. The crystalline structures, which employ tetrahedral sp3 carbon bonding have dramatically larger calculated bulk moduli... 

Quite independently, and only three years after Werner s proposal, Oddo and Puxeddu proposed intramo c x x H bonded configurations for some azo derivatives of eugenol (1536). Seven years later Pfeiffer made a similar proposal of an m/ramolecular Hnner Komplexsalzbindung between the hydroxyl and carbonyl functional groups in 1-hydroxy-anthraquinone (1624),... 

The relatively low level periodic DFT that we use correctly identifies the ground state H-bond configuration for the ice Ih-XI, VII-VIII, III-IX and V-XIII transitions. Moreover, it gives excellent structural parameters for ice... 

Fig. 26.1 Schematic illustrations for resonating valence bond configurations for the simplest unit that exhibits the superexchange mechanism, which represented as three circles connected with lines. The left and right circles indicate magnetic orbitals (d orbitals of Mn ions for the Mn complexes case). The center circle is the orbital at the anion, (a) The antiferromagnetic state, (b) The ferromagnetic state, (c) The antiferromagnetic state for a protonated case...

Figure 6.16 Calculated adsorption energies and bonding configurations for SOj on TiC(OOl) and Au/TiC(001) Au atoms, AU4 and Aujj clusters, an Au wire, and a flat Au monolayer were deposited on TiC(OOl).

Fig. 3.25 Bonding configurations for nitrogen atoms in JV-graphene. Reprinted with permission from Ref. [66]. Copyright 2012 American Chemical Society...

Fig. 3.27 STM Images and the bond configurations for CU3C2H2 on the Cu(OOl) surface (reprinted with permission from [179]. The bright protrusions (labeled 2) are dipoles induced by H, while the depressions are ions (reprinted with permission from [1])...

Figure 9.6 Bonding configurations for imperfectly bonded states of trans polyaeetylene. (a) Shows the result of a reaetion leaving a reduction in conjugation (a mismatch in the double bonding strueture, known as a free radieal. These are highly reactive sites and not stable in bulk solids, (b) Shows the organie molecule equivalent of a hole in an inorganie material, (e) an electron, and (d) an electron hole pair.

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