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Issue 9, 2001
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Complementary polytopic interactions (CPI) as revealed by molecular modelling using the XED force field

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Abstract

To explain 1 ∶ 1 compound formation between HAT (2,3,6,7,10,11-hexaalkoxytriphenylene) discogens and PTP (2,3,6,7,10,11-hexakis(4-alkylphenyl)triphenylene or PDQ (2,3,6,7,10,11-hexakis(4-alkylphenyl)dipyrazino[2,3,-f:2′,3′-h]quinoxaline) derivatives we have exploited the XED (extended electron distribution) force field method. This is the only method that we have found which is able to explain why compound formation occurs in some cases but not in others. Not only is the force field successful in the case of these discogens and in a number of systems investigated by Hunter and Rebek, but we also show that it can explain the observed stability of other π-stacked systems including HAT–TNF (trinitrofluorenone), benzenehexafluorobenzene, triphenyleneperfluorotriphenylene, benzene multiyne–TNF systems and complementary mixtures of selectively fluorinated 1,4-bis(phenylethynyl)benzene derivatives. In each case the interaction is expressed as a sum of atom-based van der Waals and multipole interactions: a complementary polytopic interaction.

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Publication details

The article was received on 17 Apr 2001, accepted on 22 Jun 2001 and first published on 09 Aug 2001


Article type: Paper
DOI: 10.1039/B103390P
Citation: J. Chem. Soc., Perkin Trans. 2, 2001,0, 1446-1452
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    Complementary polytopic interactions (CPI) as revealed by molecular modelling using the XED force field

    O. R. Lozman, R. J. Bushby and J. G. Vinter, J. Chem. Soc., Perkin Trans. 2, 2001, 0, 1446
    DOI: 10.1039/B103390P

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