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Failures of the topological resonance energy method

✍ Scribed by Ivan Gutman

Book ID
104806334
Publisher
Springer
Year
1980
Tongue
English
Weight
175 KB
Volume
56
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

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## Abstract The topological resonance energy (TRE) model was introduced independently by the Zagreb Group (in 1975) and by Aihara (in 1976). Several practical obstacles arise in the computation of TRE. Ways to surmount them are pointed out. Descriptions of algorithms, optimizations, and the efficie

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The topological resonance energies (TRE) for various fullerene clusters ( C2a to C,) have been computed and based on this, stabilities of fttllerenes are discussed. Trend in stability predicted by the TRE model is compared with predictions from the conjugated circuit model as well as the MNDO and ab

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Matching polynomial and its zeros for the molecular graph of C70 are reported. Topological resonance energy (TRE) is calculated and compared with that reported for C60, and with the values obtained by conjugated circuits model. TRE values indicate slightly greater stability of C70, in agreement with

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