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The respective structures and stabilities of imidazole–imidazole, benzene–imidazole, and benzene–indole dimers have been investigated using different DFT-D functional, MP2, CCSD(T), and SAPT levels of theory with a medium basis set. Comparative analysis of binding energies and structural parameters of the dimers points to a preference for stacking contact or hydrogen bond in an imidazole–imidazole dimer. In contrast, a T-shaped configuration with H−π interaction is maximally advantageous for benzene–imidazole and benzene–indole dimers. High-level ab initio calculations at the CCSD(T)/CBS and DFT-SAPT levels show that classical hydrogen-bonded tilted imidazole–imidazole dimer is a global minimum structure and that it has high electrostatic energy. However, for benzene–imidazole and benzene–indole dimers, the global minimum (N–H···π) structure has high electrostatic energy as well as dispersion energy.
| Authors: | S. Karthikeyan; Shigeru Nagase | |
| Journal: | Journal of Physical Chemistry A | |
| Year: | 2012 | |
| DOI: | 10.1021/jp2109779 | |
| Publication date: | 10-02-2012 |
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