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A combined experimental and theoretical study of the charge-transfer compound between C60Br8 and tetrathiafulvalene

Rao, CNR and Govindaraj, A and Sumathy, R and Sood, AK (1996) A combined experimental and theoretical study of the charge-transfer compound between C60Br8 and tetrathiafulvalene. In: Molecular Physics, 89 (1). pp. 267-277.

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Abstract

C60Br8, unlike C60Br6 and C60Cl6, forms a solid charge-transfer compound with tetrathiafulvalene (TTF), the composition being C60Br8(TTF)(8). The unique complex-forming property of C60Br8 can be understood on the basis of the electronic structures of the halogenated derivatives of C-60. Molecular orbital calculations show that the low LUMO energy of C60Br8 compared with the other halogen derivatives renders the formation of the complex with TTF favourable, the four virtual LUMOs being able to accept 8 electrons. The Raman spectrum of C60Br8(TTF)(8) shows a marked softening of the bands (-46 cm(-1) on average) with respect to C60Br8 suggesting that indeed 8 electrons are transferred per C60Br8 molecule, one from each TTF molecule. The complex is weakly paramagnetic and shows a magnetic transition around 80 K.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to Taylor and Francis Group.
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Date Deposited: 29 May 2009 09:46
Last Modified: 19 Sep 2010 05:29
URI: http://eprints.iisc.ernet.in/id/eprint/19551

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