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Near Infrared Absorbing Benzobis(thiadiazole) Derivatives: Computational Studies Point to Biradical Nature of the Ground States by Anup Thomas; K. Bhanuprakash; K.M.M. Krishna Prasad is a Chemistry article available to read on EtoBox.

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Main factors responsible for the red to near infrared (NIR) absorption of the benzobis(1,2,5‐thiadiazole) (BBT) derivatives have been investigated using high level computational studies. These molecules with NIR emission are of importance due to the recent reports of possible role in NIR organic light emitting diodes (OLED) development. The electronic structure has been determined using closed‐shell/open‐shell DFT methods (B3LYP and BHandHLYP). The wavefunction stabilities of these BBT derivatives have been tested. We notice that using the BHandHLYP functional, the wave function becomes instable though large HOMO–LUMO gaps (HLG) are obtained. On the other hand a stable wavefunction is obtained using the B3LYP functional but the HLG is small. The B3LYP HLG is in good agreement with the available experimental data. Nevertheless results from both functionals indicate a possible LUMO occupation/biradicaloid character (BRC). We calculated the BRC for all the molecules using different methods and observed that these molecules have a large BRC which correlates well with excitation energies. Larger the BRC smaller the excitation energy. Charge transfer based on Mulliken charges of both gro

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Author

Anup Thomas; K. Bhanuprakash; K.M.M. Krishna Prasad

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0894-3230)

Published

2011

Language

EN

Field

Chemistry (Physical Sciences)