Assessment of the Performance of B2PLYP-D for Describing Intramolecular pi-pi and sigma-pi Interactions

作者：Choi Tae Hoon; Han Young Kyu^*

来源：BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 2011, 32(12): 4195-4198.

DOI：10.5012/bkcs.2011.32.12.4195

• Conformation analysis
• Density functional theory
• Dispersion interaction
• pi-pi interaction
• sigma-pi interaction

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.

• 出版日期2011-12-20