Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Assessment of the Performance of B2PLYP-D for Describing Intramolecular π-π and σ-π Interactions

  • Choi, Tae-Hoon (Department of Chemical Engineering Education, Chungnam National University) ;
  • Han, Young-Kyu (Division of Materials Science, Korea Basic Science Institute)
  • Received : 2011.09.15
  • Accepted : 2011.09.28
  • Published : 2011.12.20
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Abstract

Intramolecular ${\pi}-{\pi}$ and ${\sigma}-{\pi}$ interactions are omnipresent for numerous energetic and structural phenomena in nature, and the exact description of these nonbonding interactions plays an important role in the accurate prediction of the three-dimensional structures for numerous interesting molecular systems such as protein folding and polymer shaping. We have selected two prototype molecular systems for benchmarking calculations of intramolecular ${\pi}-{\pi}$ and ${\sigma}-{\pi}$ interactions. Accurately describing conformational energy of such systems requires highly elaborate but very expensive ab initio methods such as coupled cluster singles, doubles, and (triples) (CCSD(T)). Our calculations reveal a double hybrid density functional incorporating dispersion correction (B2PLYP-D) that agrees excellently with the CCSD(T) results, indicating that B2PLYP-D can serve as a practical method of choice.

Keywords

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