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Extended electron distributions applied to the molecular mechanics of some intermolecular interactions

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Summary

Extended electron distributions (XEDs) have been added to the molecular mechanics Coulombic term and applied to a selection of intermolecular interactions. The results from this approach have been compared with the commonly used atom-centred charges and more rigorous AM1-derived natural atom orbital point densities. The use of XEDs generally improves the simulation of experimental and ab initio results over the other two charge allocations and corrects geometries in those cases for which the others yield wrong results.

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References

  1. StoneA.J. and PriceS.L., J. Phys. Chem., 92 (1988) 3325.

    Google Scholar 

  2. BrobjerJ.T. and MurrellJ.N., J. Chem. Soc., Faraday Trans 2, 78 (1982) 1853.

    Google Scholar 

  3. BuckinghamA.D. and FowlerP.W., Can. J. Chem., 63 (1985) 2018.

    Google Scholar 

  4. StoneA.J. and AldertonM., Mol. Phys., 56 (1985) 1047.

    Google Scholar 

  5. HunterC.A. and SandersJ.K.M., J. Am. Chem. Soc., 112 (1990) 5525.

    Google Scholar 

  6. VinterJ.G., DavisA. and SaundersM.R., J. Comput.-Aided Mol. Design, 1 (1987) 31.

    Google Scholar 

  7. MorleyS.D., AbrahamR.J., HaworthI.S., JacksonD.E., SaundersM.R. and VinterJ.G., J. Comput.-Aided Mol. Design, 5 (1991) 475.

    Google Scholar 

  8. AbrahamR.J. and SmithP.E., J. Comput.-Aided Mol. Design. 3 (1989) 175 and references cited therein.

    Google Scholar 

  9. RauhutG. and ClarkT., J. Comput. Chem., 14 (1993) 503.

    Google Scholar 

  10. Vinter, J.G., presented at the Molecular Graphics Society One Day Meeting, Harlow, 1991 and at the 1992 European Advanced Computational Chemistry Workshop, Oxford, 1992.

  11. PriceS.L. and StoneA.J., J. Chem. Phys., 86 (1987) 2859.

    Google Scholar 

  12. SusukiS., GreenP.G., BumgarnerS.D., GoddardIIIW.A. and BlakeG.A., Science, 257 (1992) 942.

    Google Scholar 

  13. ZhangX.K., LewarsE.G., MarchR.E. and ParnisJ.M., J. Phys. Chem., 97 (1993) 4320.

    Google Scholar 

  14. GouldI.R. and HillierI.H., J. Mol. Struct. (THEOCHEM), 314 (1994) 128.

    Google Scholar 

  15. AffsprungH.E., ChristianS.D. and WorleyJ.D., Spectrochim. Acta, 20 (1964) 1415.

    Google Scholar 

  16. HeldA. and PrattD.W., J. Am. Chem. Soc., 112 (1990) 8629.

    Google Scholar 

  17. Trollope, K.I., Ph.D. Thesis, University of Manchester, Manchester, 1992, p. 99.

  18. HammesG.G. and ParkA.C., J. Am. Chem. Soc., 94 (1969) 956.

    Google Scholar 

  19. TaylorR., KennardO. and VersichelW., Acta Crystallogr., B 40 (1984) 280.

    Google Scholar 

  20. TaylorR., KennardO. and VersichelW., J. Am. Chem. Soc., 105 (1983) 5761.

    Google Scholar 

  21. MitchellJ.O.B. and PriceS.L., Chem. Phys. Lett., 154 (1989) 267.

    Google Scholar 

  22. FaubelM. and KistersTh., Nature, 339 (1989) 527.

    Google Scholar 

  23. DonohueJ., Acta Crystallogr., B 24 (1968) 1558.

    Google Scholar 

  24. SordoJ.A., SordoT.L., FernandezG.M., GombertsR., ChinS. and ClementiE., J. Chem. Phys., 90 (1989) 6361.

    Google Scholar 

  25. LeightonP., CowanJ.A., AbrahamR.J. and SandersJ.K.L., J. Org. Chem., 53 (1988) 733.

    Google Scholar 

Download references

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Authors and Affiliations

  1. Cambridge Centre for Molecular Recognition, Department of Chemistry, University of Cambridge, Lensfield Road, CB2 1EW, Cambridge, U.K.

    J. G. Vinter

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  1. J. G. Vinter
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Vinter, J.G. Extended electron distributions applied to the molecular mechanics of some intermolecular interactions. J Computer-Aided Mol Des 8, 653–668 (1994). https://doi.org/10.1007/BF00124013

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  • DOI: https://doi.org/10.1007/BF00124013

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