Abstract
Intermolecular interactions in several dimer aromatic systems were analyzed to determine how various energy contributions (electrostatic, exchange, repulsion, and polarization) change depending on the value of monomers separation. Different contributions to the intermolecular energy interactions between imidazole-imidazole and benzene-imidazole dimers are studied using the aug-cc-pVDZ basis set in the framework of ab initio Hartree-Fock and second-order Møller-Plesset perturbation theory methods. Special attention is paid to the exchange and dispersion energy binding contributions.
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Original Russian Text © B.F. Shchegolev, M.L. McKee, A.V. Zhuravlev, E.V. Savvateeva-Popova, 2013, published in Biofizika, 2013, Vol. 58, No. 3, pp. 461–467.
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Shchegolev, B.F., McKee, M.L., Zhuravlev, A.V. et al. Analysis of intermolecular interaction energy inputs in benzene-imidazole and imidazole-imidazole systems in parallel displaced and T-configuration. BIOPHYSICS 58, 355–360 (2013). https://doi.org/10.1134/S0006350913030159
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DOI: https://doi.org/10.1134/S0006350913030159