Assessment of the Performance of B2PLYP-D for Describing Intramolecular π-π and σ-π Interactions

Bulletin of the Korean chemical society

Tae Hoon Choi¹  Young-Kyu Han¹ 

关键词: Conformation analysis;    Density functional theory;    Dispersion interaction;    π-π interaction;    σ-π interaction;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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.

【 授权许可】

Unknown