A post-HF study on the halogen bonding interaction of pyrene with diatomic halogen molecules

Berkay Sütay, Mine Yurtsever*, Ersin Yurtsever

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We present a detailed SCS-MP2 study on the potential energy curves (PEC) for interactions between diatomic halogen molecules and pyrene. BSSE corrected CCSD[T] energies at equilibrium distances are computed and compared to CCSD(T) energies. The most stable conformation of these weakly bound van der Waals complexes is almost linear in the perpendicular direction to the pyrene plane. The complexes of highly polarizable bromine and iodine molecules with pyrene are very stable and they carry rather large number of vibrational states. Despite its small size, F2 also forms strong halogen bonding similar to Br2 and I2. The interaction between Cl2 and pyrene is the weakest and it is attributed to the highest polarizability/molar mass ratio of chlorine among the others. I2-pyrene is found to be the most stable complex due to the strongest mutual polarization effects and is carrying more than 60 vibrational states. Due to the rather large number of electrons in some complexes, the relativistic corrections are also considered.

Original languageEnglish
Pages (from-to)702-709
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume116
Issue number9
DOIs
Publication statusPublished - 5 May 2016

Bibliographical note

Publisher Copyright:
© 2016 Wiley Periodicals, Inc.

Keywords

  • dihalogens
  • halogen bonding
  • noncovalent interactions
  • post-HF methods
  • pyrene

Fingerprint

Dive into the research topics of 'A post-HF study on the halogen bonding interaction of pyrene with diatomic halogen molecules'. Together they form a unique fingerprint.

Cite this