ISSN:
0360-6376
Keywords:
Physics
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Extensive MNDO SCF MO calculations were made to determine the heats of formation of the ground state of geometry-optimized perfluorodiazabenzenes (pyridazine, pyrimidine, and pyrazine) and some of their structural isomers (Dewar benzene, benzvalene, prismane, fulvene, and hexadienyne). The heats of formation of the cation, singlet, and triplet states, were derived for the ground-state geometry of 1,3-diaza isomers to gain some insight into the excited state manifolds. These results were used to interpret various experimental observations that relate to the plasma polymerization of the diazines. In particular, the interconversion of the parent heteroaromatic, the relative energies of interconversion and polymerization, and the possibility of the elimination of a small stable molecule were considered. Comparison is made with results reported for the tetrafluorobenzenes.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/pol.1984.170220916
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