Bulletin of the Korean Chemical Society

  • 제32권12호
  • /
  • Pages.4195-4198
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  • 2011
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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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)
  • 투고 : 2011.09.15
  • 심사 : 2011.09.28
  • 발행 : 2011.12.20
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⟨ 이전 논문 다음 논문 ⟩

초록

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.

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