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    Relation between structure and enthalpy for stacking interactions of aromatic molecules

    Santiago, A.H. and Castilla, S.R. and Rodriguez, A.M. and Aleskerova, E. and Lantushenko, A.O. and Kostjukov, V.V. and Davies, David B. and Evstigneev, M.P. (2010) Relation between structure and enthalpy for stacking interactions of aromatic molecules. Molecular Physics 108 (15), pp. 1941-1947. ISSN 0026-8976.

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    An approximately linear correlation has been found between the enthalpy of complexation and the area of overlap of the chromophores using published structural and thermodynamical data on the self- and hetero-association of aromatic molecules measured under similar solution conditions. This finding is consistent with the assumption that short-range van-der-Waals forces dominate over other contributions to the enthalpy of stacking of aromatic molecules. It provides a 'model-independent' approach for a priori estimation of the enthalpy of aromatic-aromatic stacking interactions from knowledge of the structural properties or vice versa.


    Item Type: Article
    Keyword(s) / Subject(s): aromatic stackingenthalpy, van-der-Waals energy, area of overlap
    School: Birkbeck Faculties and Schools > Faculty of Science > School of Psychological Sciences
    Depositing User: Administrator
    Date Deposited: 16 Jun 2011 09:53
    Last Modified: 02 Aug 2023 16:54


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