Abstract
Intramolecular π-π and σ-π 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 π-π and σ-π 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.
Original language | English |
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Pages (from-to) | 4195-4198 |
Number of pages | 4 |
Journal | Bulletin of the Korean Chemical Society |
Volume | 32 |
Issue number | 12 |
DOIs | |
State | Published - 20 Dec 2011 |
Keywords
- π-π interaction
- σ-π interaction
- Conformation analysis
- Density functional theory
- Dispersion interaction