Molecular organic-based

Several methods of quantitative description of molecular structure based on the concepts of valence bond theory have been developed. These methods employ orbitals similar to localized valence bond orbitals, but permitting modest delocalization. These orbitals allow many fewer structures to be considered and remove the need for incorporating many ionic structures, in agreement with chemical intuition. To date, these methods have not been as widely applied in organic chemistry as MO calculations. They have, however, been successfully applied to fundamental structural issues. For example, successful quantitative treatments of the structure and energy of benzene and its heterocyclic analogs have been developed. It remains to be seen whether computations based on DFT and modem valence bond theory will come to rival the widely used MO programs in analysis and interpretation of stmcture and reactivity. 

Although waterborne systems were developed in the 1960s, the form of this chemistry that dominates the industry utilizes end-functional, high molecular weight base polymers dissolved in organic solvents. Work on solventless condensation systems continues, but has not yet become commonplace [45,47]. Solvent-borne condensation cure systems are convenient for their ease of pro-... 

The organic bases form, like ammonia, crystalline chloroplati-nates with platinic chloride of the general formula BoH,j,PtCl,). By estimating the amount of platinum present in the salt, it is possible to calculate the molecular weight of the platinum compound, and consequently that of the base. 

Molecules. As pointed out in Chapter 4, there are many molecular weak bases, including the organic compounds known as amines. The simplest weak base is ammonia, whose reversible Bronsted-Lowry reaction with water is represented by the equation... 

As pointed out earlier in this chapter, most molecular weak acids are organic in nature they contain carbon as well as hydrogen atoms. By the same token, most molecular weak bases are organic compounds called amines, which were discussed briefly in Chapter 4. 

This method involves the direct polycondensation of aromatic diamines with aromatic diacids in the presence of an aryl phosphite (triphenyl phosphite) and an organic base like pyridine.7,9 70 71 The addition of salts improves die solubility of the polymer and, with this, the maximum attainable molecular weight.71 The concentrations are, however, lower than by the dichloride method. 

Purdy [91] used the technique to predict the carcinogenicity of organic chemicals in rodents, although his model was based on physicochemical and molecular orbital-based descriptors as well as on substructural features and it used only a relatively small number of compounds. His decision tree, which was manual rather than computer based, was trained on 306 compounds and tested on 301 different compounds it achieved 96% correct classification for the training set and 90% correct classification for the test set. 

Bodor, N., Buchwald, P. Molecular size based approach to estimate partition properties for organic solutes. J. Phys. Chem. E 1997, 101, 3404-3412. 

Compared with the conducting anion radical salts of metal complexes, the number of molecular conductors based on cationic metal complexes is still limited. Donor type complexes M(dddt)2 (M = Ni, Pd, Pt Fig. 1) are the most studied system. The M(dddt)2 molecule is a metal complex analogue of the organic donor BEDTTTF. Formally, the central C=C bond of BEDT-TTF is substituted by a metal ion. The HOMO and LUMO of the M(dddt)2 molecule are very similar in orbital character to those of the M(dmit)2 molecule. In addition, the HOMO of the M(dddt)2 molecule is also very similar to that of BEDT-TTF. More than ten cation radical salts of M(dddt)2 with a cation (monovalent) anion ratio of 2 1 or 3 2 are reported [7]. A few of them exhibit metallic behavior down to low temperatures. The HOMO-LUMO band inversion can also occur in the donor system depending on the degree of dimerization. In contrast to the acceptor system, however, the HOMO-LUMO band inversion in the donor system leads a LUMO band with the one-dimensional character to the conduction band. 

LC Palilis, AJ Makinen, M Uchida, and ZH Kafafi, Highly efficient molecular organic light-emitting diodes based on exciplex emission, Appl. Phys. Lett., 82 2209-2211, 2003. 

---