Assessment of the performance of B2PLYP-D for describing intramolecular π-π and σ-π interactions

Tae Hoon Choi, Young Kyu Han

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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 languageEnglish
Pages (from-to)4195-4198
Number of pages4
JournalBulletin of the Korean Chemical Society
Volume32
Issue number12
DOIs
StatePublished - 20 Dec 2011

Keywords

  • π-π interaction
  • σ-π interaction
  • Conformation analysis
  • Density functional theory
  • Dispersion interaction

Fingerprint

Dive into the research topics of 'Assessment of the performance of B2PLYP-D for describing intramolecular π-π and σ-π interactions'. Together they form a unique fingerprint.

Cite this