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The Use of D Index in the Estimation of Aromaticity: The Case of Cycloparaphenylene

[ Vol. 16 , Issue. 2 ]

Author(s):

Maurizio D'Auria*   Pages 134 - 138 ( 5 )

Abstract:


Cycloparaphenylenes are important compounds for their photophysical and electronic properties. The curved structure of these compounds induces an alteration of the aromatic character of these compounds. D values have been used to describe the aromatic character of compounds from [5]- to [10]cycloparaphenylene. D values are compared with HOMED and with the strain energy are obtained by using an homodesmotic reaction.

Keywords:

Cycloparaphenylene, D index, strain energy, HOMED, DFT, OLEDs.

Affiliation:

Dipartimento di Scienze, Università della Basilicata, V.le dell'Ateneo Lucano 10, 85100 Potenza

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